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

C24H24Cl2FN3O — CID 118164703

IUPAC3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C24H24Cl2FN3O/c1-15-11-24(31)30(16(2)28-15)19-4-6-23(21(26)14-19)29-9-7-17(8-10-29)12-18-3-5-20(25)22(27)13-18/h3-6,11,13-14,17H,7-10,12H2,1-2H3
InChIKeyQJJAWWTXNFNKHS-UHFFFAOYSA-N
MW460.38 g/mol
LogP5.75
Rot. Bonds4

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

3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 118164703) has the molecular formula C24H24Cl2FN3O and a molecular weight of 460.38 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID118164703
Molecular FormulaC24H24Cl2FN3O
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Name3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C24H24Cl2FN3O/c1-15-11-24(31)30(16(2)28-15)19-4-6-23(21(26)14-19)29-9-7-17(8-10-29)12-18-3-5-20(25)22(27)13-18/h3-6,11,13-14,17H,7-10,12H2,1-2H3
InChIKeyQJJAWWTXNFNKHS-UHFFFAOYSA-N
XLogP5.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.75
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-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 118164703) is 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is QJJAWWTXNFNKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O/c1-15-11-24(31)30(16(2)28-15)19-4-6-23(21(26)14-19)29-9-7-17(8-10-29)12-18-3-5-20(25)22(27)13-18/h3-6,11,13-14,17H,7-10,12H2,1-2H3.
What are the key properties of 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 460.38 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-[(4-chloro-3-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 118164703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).