(4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C69H74ClF3N6O7 — CID 161094327

About (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 161094327) has the molecular formula C69H74ClF3N6O7 and a molecular weight of 1191.83 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
• PubChem CID: 161094327
• Molecular Formula: C69H74ClF3N6O7
• Molecular Weight: 1191.83 g/mol
• Exact Mass: 1190.53
• IUPAC Name: (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(c4ccccc4)C(=O)[C@@H]23)cc1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12.O=C(Nc1ccccc1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
• InChI: InChI=1S/C24H22ClF3N2O2.C23H24N2O3.C22H28N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15;1-28-19-12-10-17(11-13-19)24-22(26)20-9-5-6-16-14-15-25(23(27)21(16)20)18-7-3-2-4-8-18;25-21(23-17-9-3-1-4-10-17)19-13-7-8-16-14-15-24(22(26)20(16)19)18-11-5-2-6-12-18/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31);2-8,10-13,16,20-21H,9,14-15H2,1H3,(H,24,26);1,3-4,7-10,16,18-20H,2,5-6,11-15H2,(H,23,25)/t16-,18-,21+;16-,20-,21+;16-,19-,20+/m000/s1
• InChIKey: UHOZMIMWVOFPKK-MBPBRLDISA-N
• XLogP: 13.42
• TPSA: 157.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.83
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

The IUPAC name of (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 161094327) is (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

What is the SMILES notation for (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

The canonical SMILES for (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is COc1ccc(NC(=O)[C@H]2CC=C[C@H]3CCN(c4ccccc4)C(=O)[C@@H]23)cc1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12.O=C(Nc1ccccc1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12.

What is the InChIKey of (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

The InChIKey is UHOZMIMWVOFPKK-MBPBRLDISA-N. The full InChI is InChI=1S/C24H22ClF3N2O2.C23H24N2O3.C22H28N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15;1-28-19-12-10-17(11-13-19)24-22(26)20-9-5-6-16-14-15-25(23(27)21(16)20)18-7-3-2-4-8-18;25-21(23-17-9-3-1-4-10-17)19-13-7-8-16-14-15-24(22(26)20(16)19)18-11-5-2-6-12-18/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31);2-8,10-13,16,20-21H,9,14-15H2,1H3,(H,24,26);1,3-4,7-10,16,18-20H,2,5-6,11-15H2,(H,23,25)/t16-,18-,21+;16-,20-,21+;16-,19-,20+/m000/s1.

What are the key properties of (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?

(4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 1191.83 g/mol, XLogP of 13.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8S,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-2-cyclohexyl-1-oxo-N-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide;(4aR,8S,8aR)-N-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 161094327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).