2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone

C21H21ClF3NO2 — CID 58305455

IUPAC2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCN1CCC(Oc2cc(C(=O)Cc3cccc(Cl)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21ClF3NO2/c1-26-7-5-18(6-8-26)28-19-12-15(11-16(13-19)21(23,24)25)20(27)10-14-3-2-4-17(22)9-14/h2-4,9,11-13,18H,5-8,10H2,1H3
InChIKeyXIPCFPYKCLWMQL-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.26
Rot. Bonds5

About 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone

2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58305455) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58305455
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone
SMILESCN1CCC(Oc2cc(C(=O)Cc3cccc(Cl)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21ClF3NO2/c1-26-7-5-18(6-8-26)28-19-12-15(11-16(13-19)21(23,24)25)20(27)10-14-3-2-4-17(22)9-14/h2-4,9,11-13,18H,5-8,10H2,1H3
InChIKeyXIPCFPYKCLWMQL-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone 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-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone (CID 58305455) is 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone is CN1CCC(Oc2cc(C(=O)Cc3cccc(Cl)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XIPCFPYKCLWMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-26-7-5-18(6-8-26)28-19-12-15(11-16(13-19)21(23,24)25)20(27)10-14-3-2-4-17(22)9-14/h2-4,9,11-13,18H,5-8,10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone?
2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 411.85 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58305455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).