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

C20H19ClF3NO2 — CID 5040337

IUPAC1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClF3NO2/c21-16-5-3-4-14(12-16)18(25-11-2-1-6-17(25)19(26)27)13-7-9-15(10-8-13)20(22,23)24/h3-5,7-10,12,17-18H,1-2,6,11H2,(H,26,27)
InChIKeyJVHFTXBDQFNBFT-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.39
Rot. Bonds4

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

1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 5040337) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID5040337
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClF3NO2/c21-16-5-3-4-14(12-16)18(25-11-2-1-6-17(25)19(26)27)13-7-9-15(10-8-13)20(22,23)24/h3-5,7-10,12,17-18H,1-2,6,11H2,(H,26,27)
InChIKeyJVHFTXBDQFNBFT-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5001366
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3470962

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 5040337) is 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is JVHFTXBDQFNBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c21-16-5-3-4-14(12-16)18(25-11-2-1-6-17(25)19(26)27)13-7-9-15(10-8-13)20(22,23)24/h3-5,7-10,12,17-18H,1-2,6,11H2,(H,26,27).
What are the key properties of 1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 397.82 g/mol, XLogP of 5.39, 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-2-carboxylic acid is sourced from PubChem (CID 5040337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).