2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one

C29H34F3NO2 — CID 91336685

IUPAC2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccc(C(F)(F)F)cc3)C2C2CCCC2)C1
InChIInChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,23-24H,3-10,15-16H2,1-2H3
InChIKeyXNEGUONDSWXEJE-UHFFFAOYSA-N
MW485.59 g/mol
LogP7.60
Rot. Bonds4

About 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one

2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one (PubChem CID 91336685) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
PubChem CID91336685
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccc(C(F)(F)F)cc3)C2C2CCCC2)C1
InChIInChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,23-24H,3-10,15-16H2,1-2H3
InChIKeyXNEGUONDSWXEJE-UHFFFAOYSA-N
XLogP7.60
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one with MolForge

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Related Compounds

7,7-dimethyl-10-(4-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850861
3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
2-cyclopentyl-4-cyclohexyl-7,7-dimethyl-3-(4-trifluoromethylbenzoyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 15403150
2-methyl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 53703226
9-[3-Fluoro-4-(trifluoromethyl)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 53994009
2-Cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
CID 54043277
3,3,6,6-Tetramethyl-9-(2,4,6-trifluorophenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54235360
9-(3,4-Difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54496319
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 54500229
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 57227122
4-Cyclohexyl-2-isopropyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,6,7,8-tetrahydroquinolin-5(1H)-one
CID 59777634
4'-Cyclopentyl-2'-isopropyl-3'-[4-(trifluoromethyl)benzoyl]-4',8'-dihydro-1'H-spiro[cyclobutane-1,7'-quinolin]-5'(6'H)-one
CID 59777642

Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one (CID 91336685) is 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccc(C(F)(F)F)cc3)C2C2CCCC2)C1.
What is the InChIKey of 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
The InChIKey is XNEGUONDSWXEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-28(2)15-21-24(22(34)16-28)23(17-7-3-4-8-17)25(26(33-21)18-9-5-6-10-18)27(35)19-11-13-20(14-12-19)29(30,31)32/h11-14,17-18,23-24H,3-10,15-16H2,1-2H3.
What are the key properties of 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one has a molecular weight of 485.59 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 91336685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).