3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

C24H25F2N3O — CID 118188319

IUPAC3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(F)cc4)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyPVCRUASSIJNOAU-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.59
Rot. Bonds4

About 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 118188319) has the molecular formula C24H25F2N3O and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID118188319
Molecular FormulaC24H25F2N3O
Molecular Weight409.48 g/mol
Exact Mass409.20
IUPAC Name3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(F)cc4)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyPVCRUASSIJNOAU-UHFFFAOYSA-N
XLogP4.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 118188319) is 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(F)cc4)CC3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is PVCRUASSIJNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O/c1-16-13-24(30)29(17(2)27-16)21-7-8-23(22(26)15-21)28-11-9-19(10-12-28)14-18-3-5-20(25)6-4-18/h3-8,13,15,19H,9-12,14H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 409.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 118188319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).