1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one

C31H36FNO2 — CID 59950750

IUPAC1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC1=C(C(=O)CC(C)(C)C)C(c2ccc(F)cc2)C(C(=O)c2ccc(C)cc2)=C(C2CCCC2)N1
InChIInChI=1S/C31H36FNO2/c1-19-10-12-23(13-11-19)30(35)28-27(21-14-16-24(32)17-15-21)26(25(34)18-31(3,4)5)20(2)33-29(28)22-8-6-7-9-22/h10-17,22,27,33H,6-9,18H2,1-5H3
InChIKeyPYIJMEHCOGAFTA-UHFFFAOYSA-N
MW473.63 g/mol
LogP7.43
Rot. Bonds6

About 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one

1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 59950750) has the molecular formula C31H36FNO2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one
PubChem CID59950750
Molecular FormulaC31H36FNO2
Molecular Weight473.63 g/mol
Exact Mass473.27
IUPAC Name1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC1=C(C(=O)CC(C)(C)C)C(c2ccc(F)cc2)C(C(=O)c2ccc(C)cc2)=C(C2CCCC2)N1
InChIInChI=1S/C31H36FNO2/c1-19-10-12-23(13-11-19)30(35)28-27(21-14-16-24(32)17-15-21)26(25(34)18-31(3,4)5)20(2)33-29(28)22-8-6-7-9-22/h10-17,22,27,33H,6-9,18H2,1-5H3
InChIKeyPYIJMEHCOGAFTA-UHFFFAOYSA-N
XLogP7.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one (CID 59950750) is 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one is CC1=C(C(=O)CC(C)(C)C)C(c2ccc(F)cc2)C(C(=O)c2ccc(C)cc2)=C(C2CCCC2)N1.
What is the InChIKey of 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is PYIJMEHCOGAFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO2/c1-19-10-12-23(13-11-19)30(35)28-27(21-14-16-24(32)17-15-21)26(25(34)18-31(3,4)5)20(2)33-29(28)22-8-6-7-9-22/h10-17,22,27,33H,6-9,18H2,1-5H3.
What are the key properties of 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one?
1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 473.63 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopentyl-4-(4-fluorophenyl)-2-methyl-5-(4-methylbenzoyl)-1,4-dihydropyridin-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 59950750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).