1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one

C18H19F3N2O — CID 138386123

IUPAC1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one
SMILESCn1ccc(C2CCN(Cc3c(F)ccc(F)c3F)CC2)cc1=O
InChIInChI=1S/C18H19F3N2O/c1-22-7-4-13(10-17(22)24)12-5-8-23(9-6-12)11-14-15(19)2-3-16(20)18(14)21/h2-4,7,10,12H,5-6,8-9,11H2,1H3
InChIKeyYQEBHQRBJKDMGP-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.18
Rot. Bonds3

About 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one

1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one (PubChem CID 138386123) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one
PubChem CID138386123
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one
SMILESCn1ccc(C2CCN(Cc3c(F)ccc(F)c3F)CC2)cc1=O
InChIInChI=1S/C18H19F3N2O/c1-22-7-4-13(10-17(22)24)12-5-8-23(9-6-12)11-14-15(19)2-3-16(20)18(14)21/h2-4,7,10,12H,5-6,8-9,11H2,1H3
InChIKeyYQEBHQRBJKDMGP-UHFFFAOYSA-N
XLogP3.18
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138378268
4-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138384991
4-[1-[(4-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138384179
4-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138385563
4-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138380022
1-methyl-4-piperidin-4-ylpyridin-2-one
CID 59627486
4-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-methylpyridin-2-one
CID 138381620
1-methyl-4-[1-[(2-propoxyphenyl)methyl]piperidin-4-yl]pyridin-2-one
CID 138385382
4-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]-1-methylpyridin-2-one
CID 137345836
1-methyl-4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]pyridin-2-one
CID 138387811
4-[1-[[5-[(E)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]-2-pyridinyl]methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 25253401
4-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138383113

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one (CID 138386123) is 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one is Cn1ccc(C2CCN(Cc3c(F)ccc(F)c3F)CC2)cc1=O.
What is the InChIKey of 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one?
The InChIKey is YQEBHQRBJKDMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-22-7-4-13(10-17(22)24)12-5-8-23(9-6-12)11-14-15(19)2-3-16(20)18(14)21/h2-4,7,10,12H,5-6,8-9,11H2,1H3.
What are the key properties of 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one?
1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one has a molecular weight of 336.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138386123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).