(3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C28H32F6N2O2 — CID 162541692

IUPAC(3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12CCC(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C28H32F6N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(37)35-21)18(24)9-10-20(24)23(38)36-26(27(29,30)31,28(32,33)34)16-6-4-3-5-7-16/h3-7,11,17-20H,8-10,12-15H2,1-2H3,(H,35,37)(H,36,38)/t17-,18-,19-,20?,24-,25+/m0/s1
InChIKeyQAJOZKRTCFRAHT-RFMSLDDUSA-N
MW542.56 g/mol
LogP6.39
Rot. Bonds3

About (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 162541692) has the molecular formula C28H32F6N2O2 and a molecular weight of 542.56 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID162541692
Molecular FormulaC28H32F6N2O2
Molecular Weight542.56 g/mol
Exact Mass542.24
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12CCC(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
InChIInChI=1S/C28H32F6N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(37)35-21)18(24)9-10-20(24)23(38)36-26(27(29,30)31,28(32,33)34)16-6-4-3-5-7-16/h3-7,11,17-20H,8-10,12-15H2,1-2H3,(H,35,37)(H,36,38)/t17-,18-,19-,20?,24-,25+/m0/s1
InChIKeyQAJOZKRTCFRAHT-RFMSLDDUSA-N
XLogP6.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750650
(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 54440580
(3aR,3bR,9aS,9bR,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 134128039
(9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 171036814
(1S,3aS,3bS,9aR,9bS,11aS)-N,N-dibenzyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750691
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1,1,1-trifluoro-2-phenylpropan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744642
[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69035325
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54064045
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 15380258
(8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484328
(8S,9S,10R,13S,14S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484329
(1S,3aS,3bR,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15541676

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 162541692) is (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12CCC(=O)NC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is QAJOZKRTCFRAHT-RFMSLDDUSA-N. The full InChI is InChI=1S/C28H32F6N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(37)35-21)18(24)9-10-20(24)23(38)36-26(27(29,30)31,28(32,33)34)16-6-4-3-5-7-16/h3-7,11,17-20H,8-10,12-15H2,1-2H3,(H,35,37)(H,36,38)/t17-,18-,19-,20?,24-,25+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 162541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).