3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one

C21H26ClFN2O — CID 118263379

IUPAC3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one
SMILESCC(C)CCn1ccc(N2CCC(F)(c3ccccc3)CC2)c(Cl)c1=O
InChIInChI=1S/C21H26ClFN2O/c1-16(2)8-12-25-13-9-18(19(22)20(25)26)24-14-10-21(23,11-15-24)17-6-4-3-5-7-17/h3-7,9,13,16H,8,10-12,14-15H2,1-2H3
InChIKeyHVFVRPIMTGBCLI-UHFFFAOYSA-N
MW376.90 g/mol
LogP5.01
Rot. Bonds5

About 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one

3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one (PubChem CID 118263379) has the molecular formula C21H26ClFN2O and a molecular weight of 376.90 g/mol. Its IUPAC name is 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one
PubChem CID118263379
Molecular FormulaC21H26ClFN2O
Molecular Weight376.90 g/mol
Exact Mass376.17
IUPAC Name3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one
SMILESCC(C)CCn1ccc(N2CCC(F)(c3ccccc3)CC2)c(Cl)c1=O
InChIInChI=1S/C21H26ClFN2O/c1-16(2)8-12-25-13-9-18(19(22)20(25)26)24-14-10-21(23,11-15-24)17-6-4-3-5-7-17/h3-7,9,13,16H,8,10-12,14-15H2,1-2H3
InChIKeyHVFVRPIMTGBCLI-UHFFFAOYSA-N
XLogP5.01
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.90
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one?
The IUPAC name of 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one (CID 118263379) is 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one?
The canonical SMILES for 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one is CC(C)CCn1ccc(N2CCC(F)(c3ccccc3)CC2)c(Cl)c1=O.
What is the InChIKey of 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one?
The InChIKey is HVFVRPIMTGBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O/c1-16(2)8-12-25-13-9-18(19(22)20(25)26)24-14-10-21(23,11-15-24)17-6-4-3-5-7-17/h3-7,9,13,16H,8,10-12,14-15H2,1-2H3.
What are the key properties of 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one?
3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one has a molecular weight of 376.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-fluoro-4-phenylpiperidin-1-yl)-1-(3-methylbutyl)pyridin-2-one is sourced from PubChem (CID 118263379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).