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

C25H28FN3O — CID 118188353

IUPAC3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cccc(CC2CCN(c3ccc(-n4c(C)nc(C)cc4=O)cc3F)CC2)c1
InChIInChI=1S/C25H28FN3O/c1-17-5-4-6-21(13-17)15-20-9-11-28(12-10-20)24-8-7-22(16-23(24)26)29-19(3)27-18(2)14-25(29)30/h4-8,13-14,16,20H,9-12,15H2,1-3H3
InChIKeyITBLELPGOMOFGL-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.76
Rot. Bonds4

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

3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 118188353) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID118188353
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cccc(CC2CCN(c3ccc(-n4c(C)nc(C)cc4=O)cc3F)CC2)c1
InChIInChI=1S/C25H28FN3O/c1-17-5-4-6-21(13-17)15-20-9-11-28(12-10-20)24-8-7-22(16-23(24)26)29-19(3)27-18(2)14-25(29)30/h4-8,13-14,16,20H,9-12,15H2,1-3H3
InChIKeyITBLELPGOMOFGL-UHFFFAOYSA-N
XLogP4.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.76
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-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 118188353) is 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cccc(CC2CCN(c3ccc(-n4c(C)nc(C)cc4=O)cc3F)CC2)c1.
What is the InChIKey of 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is ITBLELPGOMOFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-17-5-4-6-21(13-17)15-20-9-11-28(12-10-20)24-8-7-22(16-23(24)26)29-19(3)27-18(2)14-25(29)30/h4-8,13-14,16,20H,9-12,15H2,1-3H3.
What are the key properties of 3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-[4-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 405.52 g/mol, XLogP of 4.76, 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-[(3-methylphenyl)methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 118188353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).