1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one

C18H21F3N4O — CID 138383614

IUPAC1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one
SMILESCc1nc(C(F)(F)F)ncc1CN1CCC(c2ccn(C)c(=O)c2)CC1
InChIInChI=1S/C18H21F3N4O/c1-12-15(10-22-17(23-12)18(19,20)21)11-25-7-4-13(5-8-25)14-3-6-24(2)16(26)9-14/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3
InChIKeyVMQICRUBKGIQRD-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.88
Rot. Bonds3

About 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one

1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one (PubChem CID 138383614) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one
PubChem CID138383614
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one
SMILESCc1nc(C(F)(F)F)ncc1CN1CCC(c2ccn(C)c(=O)c2)CC1
InChIInChI=1S/C18H21F3N4O/c1-12-15(10-22-17(23-12)18(19,20)21)11-25-7-4-13(5-8-25)14-3-6-24(2)16(26)9-14/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3
InChIKeyVMQICRUBKGIQRD-UHFFFAOYSA-N
XLogP2.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one (CID 138383614) is 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one is Cc1nc(C(F)(F)F)ncc1CN1CCC(c2ccn(C)c(=O)c2)CC1.
What is the InChIKey of 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one?
The InChIKey is VMQICRUBKGIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-12-15(10-22-17(23-12)18(19,20)21)11-25-7-4-13(5-8-25)14-3-6-24(2)16(26)9-14/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3.
What are the key properties of 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one?
1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one has a molecular weight of 366.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138383614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).