ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate

C21H21ClF3NO3 — CID 89480843

IUPACethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cccc(-c3cccc(Cl)c3)c2)CC1C(F)(F)F
InChIInChI=1S/C21H21ClF3NO3/c1-2-28-20(27)26-10-9-18(13-19(26)21(23,24)25)29-17-8-4-6-15(12-17)14-5-3-7-16(22)11-14/h3-8,11-12,18-19H,2,9-10,13H2,1H3
InChIKeyKVYFPEHJRWBNMC-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.94
Rot. Bonds4

About ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate

ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 89480843) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID89480843
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Nameethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cccc(-c3cccc(Cl)c3)c2)CC1C(F)(F)F
InChIInChI=1S/C21H21ClF3NO3/c1-2-28-20(27)26-10-9-18(13-19(26)21(23,24)25)29-17-8-4-6-15(12-17)14-5-3-7-16(22)11-14/h3-8,11-12,18-19H,2,9-10,13H2,1H3
InChIKeyKVYFPEHJRWBNMC-UHFFFAOYSA-N
XLogP5.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate 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 ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate (CID 89480843) is ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2cccc(-c3cccc(Cl)c3)c2)CC1C(F)(F)F.
What is the InChIKey of ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is KVYFPEHJRWBNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c1-2-28-20(27)26-10-9-18(13-19(26)21(23,24)25)29-17-8-4-6-15(12-17)14-5-3-7-16(22)11-14/h3-8,11-12,18-19H,2,9-10,13H2,1H3.
What are the key properties of ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 427.85 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chlorophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89480843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).