(3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C35H47F3N2O2 — CID 57144437

About (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 57144437) has the molecular formula C35H47F3N2O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 57144437
• Molecular Formula: C35H47F3N2O2
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.36
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• SMILES: CC(C)(C)c1ccc(C2(NC(=O)C3CC[C@H]4[C@@H]5CCC6NC(=O)C=C[C@]6(C)[C@@H]5CC[C@]34C)CCCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H47F3N2O2/c1-31(2,3)21-8-10-25(27(20-21)35(36,37)38)34(16-6-7-17-34)40-30(42)26-12-11-23-22-9-13-28-33(5,19-15-29(41)39-28)24(22)14-18-32(23,26)4/h8,10,15,19-20,22-24,26,28H,6-7,9,11-14,16-18H2,1-5H3,(H,39,41)(H,40,42)/t22-,23-,24+,26?,28?,32-,33+/m0/s1
• InChIKey: XFDGTNWJENJFFQ-BBEFCHIPSA-N
• XLogP: 7.80
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 57144437) is (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)(C)c1ccc(C2(NC(=O)C3CC[C@H]4[C@@H]5CCC6NC(=O)C=C[C@]6(C)[C@@H]5CC[C@]34C)CCCC2)c(C(F)(F)F)c1.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is XFDGTNWJENJFFQ-BBEFCHIPSA-N. The full InChI is InChI=1S/C35H47F3N2O2/c1-31(2,3)21-8-10-25(27(20-21)35(36,37)38)34(16-6-7-17-34)40-30(42)26-12-11-23-22-9-13-28-33(5,19-15-29(41)39-28)24(22)14-18-32(23,26)4/h8,10,15,19-20,22-24,26,28H,6-7,9,11-14,16-18H2,1-5H3,(H,39,41)(H,40,42)/t22-,23-,24+,26?,28?,32-,33+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?

(3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 584.77 g/mol, XLogP of 7.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 57144437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).