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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).