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

C35H47F3N2O2 — CID 67597490

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

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (PubChem CID 67597490) has the molecular formula C35H47F3N2O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
• PubChem CID: 67597490
• Molecular Formula: C35H47F3N2O2
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.36
• IUPAC Name: (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
• SMILES: CC(C)(C)c1ccc(C2(NC(=O)N3C(=O)C=C[C@]4(C)[C@H]5CC[C@]6(C)CCC[C@H]6[C@@H]5CC[C@@H]34)CCCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H47F3N2O2/c1-31(2,3)22-10-12-26(27(21-22)35(36,37)38)34(17-6-7-18-34)39-30(42)40-28-13-11-23-24-9-8-16-32(24,4)19-14-25(23)33(28,5)20-15-29(40)41/h10,12,15,20-21,23-25,28H,6-9,11,13-14,16-19H2,1-5H3,(H,39,42)/t23-,24-,25-,28+,32-,33+/m0/s1
• InChIKey: IRVYWNRHKVXDKU-KMEQZNSISA-N
• XLogP: 8.88
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (CID 67597490) is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.

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

The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is CC(C)(C)c1ccc(C2(NC(=O)N3C(=O)C=C[C@]4(C)[C@H]5CC[C@]6(C)CCC[C@H]6[C@@H]5CC[C@@H]34)CCCC2)c(C(F)(F)F)c1.

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

The InChIKey is IRVYWNRHKVXDKU-KMEQZNSISA-N. The full InChI is InChI=1S/C35H47F3N2O2/c1-31(2,3)22-10-12-26(27(21-22)35(36,37)38)34(17-6-7-18-34)39-30(42)40-28-13-11-23-24-9-8-16-32(24,4)19-14-25(23)33(28,5)20-15-29(40)41/h10,12,15,20-21,23-25,28H,6-9,11,13-14,16-19H2,1-5H3,(H,39,42)/t23-,24-,25-,28+,32-,33+/m0/s1.

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

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide has a molecular weight of 584.77 g/mol, XLogP of 8.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is sourced from PubChem (CID 67597490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).