2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one

C18H20F3N3O — CID 136782802

IUPAC2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C18H20F3N3O/c1-12-22-16(9-17(25)23-12)14-6-4-8-24(11-14)10-13-5-2-3-7-15(13)18(19,20)21/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,22,23,25)/t14-/m0/s1
InChIKeyWFYOWYNRNFFXQH-AWEZNQCLSA-N
MW351.37 g/mol
LogP3.48
Rot. Bonds3

About 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136782802) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136782802
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C18H20F3N3O/c1-12-22-16(9-17(25)23-12)14-6-4-8-24(11-14)10-13-5-2-3-7-15(13)18(19,20)21/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,22,23,25)/t14-/m0/s1
InChIKeyWFYOWYNRNFFXQH-AWEZNQCLSA-N
XLogP3.48
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

1-methyl-3-[[(3S)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]quinolin-2-one
CID 136706472
2-methyl-4-[(3S)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706475
2-methyl-4-[(3R)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706476
4-[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706410
2-methyl-4-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782835
2-methyl-4-[(3S)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782782
2-methyl-4-[(3S)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136697975
4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760193
4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136782821
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706417
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one (CID 136782802) is 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one is Cc1nc([C@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is WFYOWYNRNFFXQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12-22-16(9-17(25)23-12)14-6-4-8-24(11-14)10-13-5-2-3-7-15(13)18(19,20)21/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,22,23,25)/t14-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 351.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136782802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).