[1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate

C21H21ClF3NO2 — CID 91137717

IUPAC[1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(c2ccc(Cl)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3NO2/c1-2-20(27)28-18-11-12-26(17-9-7-16(22)8-10-17)19(13-18)14-3-5-15(6-4-14)21(23,24)25/h3-10,18-19H,2,11-13H2,1H3
InChIKeyOUNBLLDAPWMVAF-UHFFFAOYSA-N
MW411.85 g/mol
LogP6.02
Rot. Bonds4

About [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate

[1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate (PubChem CID 91137717) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate
PubChem CID91137717
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name[1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(c2ccc(Cl)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H21ClF3NO2/c1-2-20(27)28-18-11-12-26(17-9-7-16(22)8-10-17)19(13-18)14-3-5-15(6-4-14)21(23,24)25/h3-10,18-19H,2,11-13H2,1H3
InChIKeyOUNBLLDAPWMVAF-UHFFFAOYSA-N
XLogP6.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate 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 [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
The IUPAC name of [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate (CID 91137717) is [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate is CCC(=O)OC1CCN(c2ccc(Cl)cc2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
The InChIKey is OUNBLLDAPWMVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-2-20(27)28-18-11-12-26(17-9-7-16(22)8-10-17)19(13-18)14-3-5-15(6-4-14)21(23,24)25/h3-10,18-19H,2,11-13H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate?
[1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate has a molecular weight of 411.85 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl] propanoate is sourced from PubChem (CID 91137717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).