2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one

C31H30F3NO2 — CID 91282032

IUPAC2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESO=C(C1=C(C2CCCC2)N=C2CC3(CCC3)CC(=O)C2C1c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H30F3NO2/c32-31(33,34)22-13-11-21(12-14-22)29(37)27-25(19-7-2-1-3-8-19)26-23(35-28(27)20-9-4-5-10-20)17-30(15-6-16-30)18-24(26)36/h1-3,7-8,11-14,20,25-26H,4-6,9-10,15-18H2
InChIKeyGBFPMUVBXRBZKZ-UHFFFAOYSA-N
MW505.58 g/mol
LogP7.72
Rot. Bonds4

About 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one

2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 91282032) has the molecular formula C31H30F3NO2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID91282032
Molecular FormulaC31H30F3NO2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Name2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESO=C(C1=C(C2CCCC2)N=C2CC3(CCC3)CC(=O)C2C1c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H30F3NO2/c32-31(33,34)22-13-11-21(12-14-22)29(37)27-25(19-7-2-1-3-8-19)26-23(35-28(27)20-9-4-5-10-20)17-30(15-6-16-30)18-24(26)36/h1-3,7-8,11-14,20,25-26H,4-6,9-10,15-18H2
InChIKeyGBFPMUVBXRBZKZ-UHFFFAOYSA-N
XLogP7.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
10-(4-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113146
10-(3-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850447
3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
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-(Trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 54482047
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-Phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988651

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 91282032) is 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is O=C(C1=C(C2CCCC2)N=C2CC3(CCC3)CC(=O)C2C1c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is GBFPMUVBXRBZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO2/c32-31(33,34)22-13-11-21(12-14-22)29(37)27-25(19-7-2-1-3-8-19)26-23(35-28(27)20-9-4-5-10-20)17-30(15-6-16-30)18-24(26)36/h1-3,7-8,11-14,20,25-26H,4-6,9-10,15-18H2.
What are the key properties of 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 505.58 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-phenyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 91282032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).