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

C20H19ClF3NO2 — CID 4595412

IUPAC1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H19ClF3NO2/c21-17-5-1-3-14(11-17)18(25-10-2-4-15(12-25)19(26)27)13-6-8-16(9-7-13)20(22,23)24/h1,3,5-9,11,15,18H,2,4,10,12H2,(H,26,27)
InChIKeyKLHKCLKIDBXLIG-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.24
Rot. Bonds4

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

1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 4595412) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID4595412
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIInChI=1S/C20H19ClF3NO2/c21-17-5-1-3-14(11-17)18(25-10-2-4-15(12-25)19(26)27)13-6-8-16(9-7-13)20(22,23)24/h1,3,5-9,11,15,18H,2,4,10,12H2,(H,26,27)
InChIKeyKLHKCLKIDBXLIG-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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Related Compounds

1-[(3-chlorophenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3977466
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(3,4-dichlorophenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3452120
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 4595412) is 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is KLHKCLKIDBXLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c21-17-5-1-3-14(11-17)18(25-10-2-4-15(12-25)19(26)27)13-6-8-16(9-7-13)20(22,23)24/h1,3,5-9,11,15,18H,2,4,10,12H2,(H,26,27).
What are the key properties of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-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-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4595412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).