1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C20H19ClF3NO2 — CID 3333894

IUPAC1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2Cl)CC1
InChIInChI=1S/C20H19ClF3NO2/c21-17-7-2-1-6-16(17)18(25-10-8-13(9-11-25)19(26)27)14-4-3-5-15(12-14)20(22,23)24/h1-7,12-13,18H,8-11H2,(H,26,27)
InChIKeyGANUHZUWMKPAPV-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.24
Rot. Bonds4

About 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3333894) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3333894
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2Cl)CC1
InChIInChI=1S/C20H19ClF3NO2/c21-17-7-2-1-6-16(17)18(25-10-8-13(9-11-25)19(26)27)14-4-3-5-15(12-14)20(22,23)24/h1-7,12-13,18H,8-11H2,(H,26,27)
InChIKeyGANUHZUWMKPAPV-UHFFFAOYSA-N
XLogP5.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3333894) is 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is GANUHZUWMKPAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c21-17-7-2-1-6-16(17)18(25-10-8-13(9-11-25)19(26)27)14-4-3-5-15(12-14)20(22,23)24/h1-7,12-13,18H,8-11H2,(H,26,27).
What are the key properties of 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 397.82 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3333894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).