1. Primary Information
| English name: | 4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-(3-oxopent-1-enyl)-2,3-dihydro-1H-inden-1-yl]carbamate |
| CAS No.: | 9025-71-2 |
| Molecular formula: | C52H52F12N2O5 |
| Molecular weight: | 1013.0 g/mol |
| SMILES: | CCC(=O)C=CC1=CC2=C(C=C1)C(CC2)N(CCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C.C1CC2=C(C1NCCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C=CC(=C2)C=CC(=O)CO |
| Structural class: | |
| Other identifiers: |
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2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 500mg | BR，200u/g | 160 | 2-8℃ | in stock | - |
| Kehua Intelligence | 1g | BR，200u/g | 240 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | BR，200u/g | 576 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | BR，200u/g | 1728 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-(3-oxopent-1-enyl)-2,3-dihydro-1H-inden-1-yl]carbamate
4.2 InChI
InChI=1S/C29H31F6NO3.C23H21F6NO2/c1-5-23(37)9-6-18-7-10-24-20(14-18)8-11-25(24)36(26(38)39-27(2,3)4)13-12-19-15-21(28(30,31)32)17-22(16-19)29(33,34)35;24-22(25,26)17-10-15(11-18(12-17)23(27,28)29)7-8-30-21-6-3-16-9-14(2-5-20(16)21)1-4-19(32)13-31/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3;1-2,4-5,9-12,21,30-31H,3,6-8,13H2
4.3 InChIKey
TVHUJHPQINEZAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)C=CC1=CC2=C(C=C1)C(CC2)N(CCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C.C1CC2=C(C1NCCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C=CC(=C2)C=CC(=O)CO
4.5 Isomeric SMILES
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