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

C27H30F6N2O2 — CID 87894136

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(C(N)=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C27H30F6N2O2/c1-23-10-9-21(36)35-20(23)6-4-15-16(23)7-11-24(2)17(15)8-12-25(24,22(34)37)19-13-14(26(28,29)30)3-5-18(19)27(31,32)33/h3,5,9-10,13,15-17,20H,4,6-8,11-12H2,1-2H3,(H2,34,37)(H,35,36)/t15-,16-,17+,20?,23-,24+,25?/m1/s1
InChIKeyQBINSINIMPWRRK-LJLLYZAKSA-N
MW528.54 g/mol
LogP5.74
Rot. Bonds2

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

(3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 87894136) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID87894136
Molecular FormulaC27H30F6N2O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(C(N)=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C27H30F6N2O2/c1-23-10-9-21(36)35-20(23)6-4-15-16(23)7-11-24(2)17(15)8-12-25(24,22(34)37)19-13-14(26(28,29)30)3-5-18(19)27(31,32)33/h3,5,9-10,13,15-17,20H,4,6-8,11-12H2,1-2H3,(H2,34,37)(H,35,36)/t15-,16-,17+,20?,23-,24+,25?/m1/s1
InChIKeyQBINSINIMPWRRK-LJLLYZAKSA-N
XLogP5.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide (CID 87894136) is (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(C(N)=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is QBINSINIMPWRRK-LJLLYZAKSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-23-10-9-21(36)35-20(23)6-4-15-16(23)7-11-24(2)17(15)8-12-25(24,22(34)37)19-13-14(26(28,29)30)3-5-18(19)27(31,32)33/h3,5,9-10,13,15-17,20H,4,6-8,11-12H2,1-2H3,(H2,34,37)(H,35,36)/t15-,16-,17+,20?,23-,24+,25?/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 87894136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).