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

C31H39F3N2O2 — CID 57036324

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC3(c4ccc(C(F)(F)F)cc4)CCCC3)CC[C@@H]12
InChIInChI=1S/C31H39F3N2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(37)35-25)22(28)10-11-24(28)27(38)36-30(15-3-4-16-30)19-5-7-20(8-6-19)31(32,33)34/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,35,37)(H,36,38)/t21-,22-,23+,24?,25?,28-,29+/m0/s1
InChIKeyCGHQPXQKLBSFEW-CRHCYFAASA-N
MW528.66 g/mol
LogP6.50
Rot. Bonds3

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 57036324) has the molecular formula C31H39F3N2O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID57036324
Molecular FormulaC31H39F3N2O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC3(c4ccc(C(F)(F)F)cc4)CCCC3)CC[C@@H]12
InChIInChI=1S/C31H39F3N2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(37)35-25)22(28)10-11-24(28)27(38)36-30(15-3-4-16-30)19-5-7-20(8-6-19)31(32,33)34/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,35,37)(H,36,38)/t21-,22-,23+,24?,25?,28-,29+/m0/s1
InChIKeyCGHQPXQKLBSFEW-CRHCYFAASA-N
XLogP6.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 57036324) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)NC3(c4ccc(C(F)(F)F)cc4)CCCC3)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is CGHQPXQKLBSFEW-CRHCYFAASA-N. The full InChI is InChI=1S/C31H39F3N2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(37)35-25)22(28)10-11-24(28)27(38)36-30(15-3-4-16-30)19-5-7-20(8-6-19)31(32,33)34/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,35,37)(H,36,38)/t21-,22-,23+,24?,25?,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 6.50, 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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 57036324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).