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

C31H39F3N2O2 — CID 67599052

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc(C(F)(F)F)cc5)CCCC4)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C31H39F3N2O2/c1-28-15-5-6-23(28)22-11-12-25-29(2,24(22)13-18-28)19-14-26(37)36(25)27(38)35-30(16-3-4-17-30)20-7-9-21(10-8-20)31(32,33)34/h7-10,14,19,22-25H,3-6,11-13,15-18H2,1-2H3,(H,35,38)/t22-,23-,24-,25+,28-,29+/m0/s1
InChIKeyAPXNLBKOJQSJFY-DGFSMTLRSA-N
MW528.66 g/mol
LogP7.58
Rot. Bonds2

About (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (PubChem CID 67599052) has the molecular formula C31H39F3N2O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
PubChem CID67599052
Molecular FormulaC31H39F3N2O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc(C(F)(F)F)cc5)CCCC4)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C31H39F3N2O2/c1-28-15-5-6-23(28)22-11-12-25-29(2,24(22)13-18-28)19-14-26(37)36(25)27(38)35-30(16-3-4-17-30)20-7-9-21(10-8-20)31(32,33)34/h7-10,14,19,22-25H,3-6,11-13,15-18H2,1-2H3,(H,35,38)/t22-,23-,24-,25+,28-,29+/m0/s1
InChIKeyAPXNLBKOJQSJFY-DGFSMTLRSA-N
XLogP7.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (CID 67599052) is (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc(C(F)(F)F)cc5)CCCC4)C(=O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The InChIKey is APXNLBKOJQSJFY-DGFSMTLRSA-N. The full InChI is InChI=1S/C31H39F3N2O2/c1-28-15-5-6-23(28)22-11-12-25-29(2,24(22)13-18-28)19-14-26(37)36(25)27(38)35-30(16-3-4-17-30)20-7-9-21(10-8-20)31(32,33)34/h7-10,14,19,22-25H,3-6,11-13,15-18H2,1-2H3,(H,35,38)/t22-,23-,24-,25+,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 7.58, 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)-9a,11a-dimethyl-7-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is sourced from PubChem (CID 67599052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).