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

C29H34F6N2O2 — CID 57051256

IUPAC(3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCc1ccc(C(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H34F6N2O2/c1-16-6-8-17(9-7-16)27(28(30,31)32,29(33,34)35)37-24(39)19-15-26(3)21-12-14-25(2)13-4-5-20(25)18(21)10-11-22(26)36-23(19)38/h6-9,15,18,20-22H,4-5,10-14H2,1-3H3,(H,36,38)(H,37,39)/t18-,20-,21+,22?,25-,26+/m0/s1
InChIKeyPJLSCEUBVLOBGV-CWGGTNISSA-N
MW556.59 g/mol
LogP6.49
Rot. Bonds3

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

(3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 57051256) has the molecular formula C29H34F6N2O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID57051256
Molecular FormulaC29H34F6N2O2
Molecular Weight556.59 g/mol
Exact Mass556.25
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCc1ccc(C(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H34F6N2O2/c1-16-6-8-17(9-7-16)27(28(30,31)32,29(33,34)35)37-24(39)19-15-26(3)21-12-14-25(2)13-4-5-20(25)18(21)10-11-22(26)36-23(19)38/h6-9,15,18,20-22H,4-5,10-14H2,1-3H3,(H,36,38)(H,37,39)/t18-,20-,21+,22?,25-,26+/m0/s1
InChIKeyPJLSCEUBVLOBGV-CWGGTNISSA-N
XLogP6.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 57051256) is (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is Cc1ccc(C(NC(=O)C2=C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)CCC[C@@H]43)NC2=O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is PJLSCEUBVLOBGV-CWGGTNISSA-N. The full InChI is InChI=1S/C29H34F6N2O2/c1-16-6-8-17(9-7-16)27(28(30,31)32,29(33,34)35)37-24(39)19-15-26(3)21-12-14-25(2)13-4-5-20(25)18(21)10-11-22(26)36-23(19)38/h6-9,15,18,20-22H,4-5,10-14H2,1-3H3,(H,36,38)(H,37,39)/t18-,20-,21+,22?,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 6.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aS,9bR,11aS)-N-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 57051256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).