(3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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

C27H32ClF3N2O2 — CID 91398176

IUPAC(3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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
SMILESCN1C(=O)C(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C27H32ClF3N2O2/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
InChIKeyGUTMBUVWXUHRKJ-OSZQHAMCSA-N
MW509.01 g/mol
LogP6.70
Rot. Bonds2

About (3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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-chloro-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 91398176) has the molecular formula C27H32ClF3N2O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is (3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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-chloro-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 CID91398176
Molecular FormulaC27H32ClF3N2O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name(3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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
SMILESCN1C(=O)C(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C27H32ClF3N2O2/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
InChIKeyGUTMBUVWXUHRKJ-OSZQHAMCSA-N
XLogP6.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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-chloro-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 91398176) is (3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-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-chloro-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-chloro-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(Cl)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-chloro-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 GUTMBUVWXUHRKJ-OSZQHAMCSA-N. The full InChI is InChI=1S/C27H32ClF3N2O2/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-chloro-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-chloro-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 509.01 g/mol, XLogP of 6.70, 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-chloro-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 91398176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).