1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one

C30H33F2NO2 — CID 91017649

IUPAC1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one
SMILESCCC(C)(C)CC(=O)C1C=NC(C2CCCC2)=C(C(=O)c2ccc(F)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C30H33F2NO2/c1-4-30(2,3)17-25(34)24-18-33-28(20-7-5-6-8-20)27(26(24)19-9-13-22(31)14-10-19)29(35)21-11-15-23(32)16-12-21/h9-16,18,20,24,26H,4-8,17H2,1-3H3
InChIKeyUHHKFRTUCLEUPU-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.47
Rot. Bonds8

About 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one

1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one (PubChem CID 91017649) has the molecular formula C30H33F2NO2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one
PubChem CID91017649
Molecular FormulaC30H33F2NO2
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one
SMILESCCC(C)(C)CC(=O)C1C=NC(C2CCCC2)=C(C(=O)c2ccc(F)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C30H33F2NO2/c1-4-30(2,3)17-25(34)24-18-33-28(20-7-5-6-8-20)27(26(24)19-9-13-22(31)14-10-19)29(35)21-11-15-23(32)16-12-21/h9-16,18,20,24,26H,4-8,17H2,1-3H3
InChIKeyUHHKFRTUCLEUPU-UHFFFAOYSA-N
XLogP7.47
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.47
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
2-Cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
CID 54043277
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
1-[6-Cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one
CID 59950748
1-[6-Cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one
CID 59950750
2-Cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 90706024
2,4-Dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one
CID 90752560
4-Cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 90780471
2-Cyclopentyl-4-(4-fluorophenyl)-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 90880401

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one?
The IUPAC name of 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one (CID 91017649) is 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one.
What is the SMILES notation for 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one?
The canonical SMILES for 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one is CCC(C)(C)CC(=O)C1C=NC(C2CCCC2)=C(C(=O)c2ccc(F)cc2)C1c1ccc(F)cc1.
What is the InChIKey of 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one?
The InChIKey is UHHKFRTUCLEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO2/c1-4-30(2,3)17-25(34)24-18-33-28(20-7-5-6-8-20)27(26(24)19-9-13-22(31)14-10-19)29(35)21-11-15-23(32)16-12-21/h9-16,18,20,24,26H,4-8,17H2,1-3H3.
What are the key properties of 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one?
1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one has a molecular weight of 477.60 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopentyl-5-(4-fluorobenzoyl)-4-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]-3,3-dimethylpentan-1-one is sourced from PubChem (CID 91017649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).