(3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C27H32BrF3N2O2 — CID 91588677

About (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 91588677) has the molecular formula C27H32BrF3N2O2 and a molecular weight of 553.46 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• PubChem CID: 91588677
• Molecular Formula: C27H32BrF3N2O2
• Molecular Weight: 553.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
• SMILES: CN1C(=O)C(C(=O)Nc2ccc(Br)cc2C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
• InChI: InChI=1S/C27H32BrF3N2O2/c1-25-11-4-5-18(25)16-7-9-22-26(2,19(16)10-12-25)14-17(24(35)33(22)3)23(34)32-21-8-6-15(28)13-20(21)27(29,30)31/h6,8,13-14,16,18-19,22H,4-5,7,9-12H2,1-3H3,(H,32,34)/t16-,18-,19+,22?,25-,26+/m0/s1
• InChIKey: JALYIWQPQCNQHL-OSZQHAMCSA-N
• XLogP: 6.81
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?

The IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 91588677) is (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

What is the SMILES notation for (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?

The canonical SMILES for (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CN1C(=O)C(C(=O)Nc2ccc(Br)cc2C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.

What is the InChIKey of (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?

The InChIKey is JALYIWQPQCNQHL-OSZQHAMCSA-N. The full InChI is InChI=1S/C27H32BrF3N2O2/c1-25-11-4-5-18(25)16-7-9-22-26(2,19(16)10-12-25)14-17(24(35)33(22)3)23(34)32-21-8-6-15(28)13-20(21)27(29,30)31/h6,8,13-14,16,18-19,22H,4-5,7,9-12H2,1-3H3,(H,32,34)/t16-,18-,19+,22?,25-,26+/m0/s1.

What are the key properties of (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?

(3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 553.46 g/mol, XLogP of 6.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 91588677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).