(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one

C13H14ClF3N2O2 — CID 177304083

IUPAC(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1
InChIInChI=1S/C13H14ClF3N2O2/c1-7-2-9(20)3-8(19-7)6-21-10-4-11(13(15,16)17)12(14)18-5-10/h4-5,7-8,19H,2-3,6H2,1H3/t7-,8-/m0/s1
InChIKeyKZLRFRBCVURUGK-YUMQZZPRSA-N
MW322.71 g/mol
LogP2.84
Rot. Bonds3

About (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one

(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one (PubChem CID 177304083) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one.

Molecular Properties

Compound Name(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
PubChem CID177304083
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1
InChIInChI=1S/C13H14ClF3N2O2/c1-7-2-9(20)3-8(19-7)6-21-10-4-11(13(15,16)17)12(14)18-5-10/h4-5,7-8,19H,2-3,6H2,1H3/t7-,8-/m0/s1
InChIKeyKZLRFRBCVURUGK-YUMQZZPRSA-N
XLogP2.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one
CID 177304019
(2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
CID 177304372
(2S,6S)-2-methyl-6-[(1-propan-2-ylbenzimidazol-5-yl)oxymethyl]piperidin-4-one
CID 177304355
tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304074
2-ethyl-6-methylpiperidin-4-one
CID 85436511
tert-butyl N-[3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]carbamate
CID 165144141
1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol
CID 177304243
6-chloro-5-(trifluoromethyl)pyridine-3-sulfinic acid
CID 165454924
(2S,4S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-4-ol
CID 177304115
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-(2-fluoro-4-pyridinyl)pyridine
CID 11346906
N-[2-chloro-5-[[(2R)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]acetamide
CID 54027066

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The IUPAC name of (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one (CID 177304083) is (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one.
What is the SMILES notation for (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The canonical SMILES for (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one is C[C@H]1CC(=O)C[C@@H](COc2cnc(Cl)c(C(F)(F)F)c2)N1.
What is the InChIKey of (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The InChIKey is KZLRFRBCVURUGK-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c1-7-2-9(20)3-8(19-7)6-21-10-4-11(13(15,16)17)12(14)18-5-10/h4-5,7-8,19H,2-3,6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one has a molecular weight of 322.71 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one is sourced from PubChem (CID 177304083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).