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

C33H43F3N2O2 — CID 18665794

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESCCC1(CC)CC1(NC(=O)N1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H43F3N2O2/c1-5-31(6-2)20-32(31,21-9-11-22(12-10-21)33(34,35)36)37-28(40)38-26-14-13-23-24-8-7-17-29(24,3)18-15-25(23)30(26,4)19-16-27(38)39/h9-12,16,19,23-26H,5-8,13-15,17-18,20H2,1-4H3,(H,37,40)/t23-,24-,25-,26+,29-,30+,32?/m0/s1
InChIKeyNZHACZPLJOJGLU-JYKFFTIISA-N
MW556.71 g/mol
LogP8.22
Rot. Bonds4

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

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (PubChem CID 18665794) has the molecular formula C33H43F3N2O2 and a molecular weight of 556.71 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
PubChem CID18665794
Molecular FormulaC33H43F3N2O2
Molecular Weight556.71 g/mol
Exact Mass556.33
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESCCC1(CC)CC1(NC(=O)N1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H43F3N2O2/c1-5-31(6-2)20-32(31,21-9-11-22(12-10-21)33(34,35)36)37-28(40)38-26-14-13-23-24-8-7-17-29(24,3)18-15-25(23)30(26,4)19-16-27(38)39/h9-12,16,19,23-26H,5-8,13-15,17-18,20H2,1-4H3,(H,37,40)/t23-,24-,25-,26+,29-,30+,32?/m0/s1
InChIKeyNZHACZPLJOJGLU-JYKFFTIISA-N
XLogP8.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (CID 18665794) is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is CCC1(CC)CC1(NC(=O)N1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The InChIKey is NZHACZPLJOJGLU-JYKFFTIISA-N. The full InChI is InChI=1S/C33H43F3N2O2/c1-5-31(6-2)20-32(31,21-9-11-22(12-10-21)33(34,35)36)37-28(40)38-26-14-13-23-24-8-7-17-29(24,3)18-15-25(23)30(26,4)19-16-27(38)39/h9-12,16,19,23-26H,5-8,13-15,17-18,20H2,1-4H3,(H,37,40)/t23-,24-,25-,26+,29-,30+,32?/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
(3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 8.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,2-diethyl-1-[4-(trifluoromethyl)phenyl]cyclopropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is sourced from PubChem (CID 18665794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).