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

C31H29F4NO2 — CID 90880401

IUPAC2-cyclopentyl-4-(4-fluorophenyl)-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)C2C1c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H29F4NO2/c32-22-12-8-18(9-13-22)25-26-23(16-30(14-3-15-30)17-24(26)37)36-28(19-4-1-2-5-19)27(25)29(38)20-6-10-21(11-7-20)31(33,34)35/h6-13,19,25-26H,1-5,14-17H2
InChIKeyKGPGIYWNZDNJAB-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.86
Rot. Bonds4

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

2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 90880401) has the molecular formula C31H29F4NO2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID90880401
Molecular FormulaC31H29F4NO2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-cyclopentyl-4-(4-fluorophenyl)-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)C2C1c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H29F4NO2/c32-22-12-8-18(9-13-22)25-26-23(16-30(14-3-15-30)17-24(26)37)36-28(19-4-1-2-5-19)27(25)29(38)20-6-10-21(11-7-20)31(33,34)35/h6-13,19,25-26H,1-5,14-17H2
InChIKeyKGPGIYWNZDNJAB-UHFFFAOYSA-N
XLogP7.86
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
CID 10279238
4-(4-Fluorophenyl)-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 12086853
2-Cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-trifluoromethylbenzoyl)4,6,7,8-tetrahydro-1h-quinolin-5-one
CID 15859008
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 90880401) is 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 2-cyclopentyl-4-(4-fluorophenyl)-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)C2C1c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is KGPGIYWNZDNJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4NO2/c32-22-12-8-18(9-13-22)25-26-23(16-30(14-3-15-30)17-24(26)37)36-28(19-4-1-2-5-19)27(25)29(38)20-6-10-21(11-7-20)31(33,34)35/h6-13,19,25-26H,1-5,14-17H2.
What are the key properties of 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 523.57 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 90880401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).