1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C21H21ClF3NO3 — CID 4284803

IUPAC1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cccc(C(F)(F)F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H21ClF3NO3/c1-29-18-6-5-16(22)12-17(18)19(26-9-7-13(8-10-26)20(27)28)14-3-2-4-15(11-14)21(23,24)25/h2-6,11-13,19H,7-10H2,1H3,(H,27,28)
InChIKeyQATHCWHBPORCCE-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.25
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 4284803) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID4284803
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cccc(C(F)(F)F)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H21ClF3NO3/c1-29-18-6-5-16(22)12-17(18)19(26-9-7-13(8-10-26)20(27)28)14-3-2-4-15(11-14)21(23,24)25/h2-6,11-13,19H,7-10H2,1H3,(H,27,28)
InChIKeyQATHCWHBPORCCE-UHFFFAOYSA-N
XLogP5.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(5-chloro-2-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4602863
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 4284803) is 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is COc1ccc(Cl)cc1C(c1cccc(C(F)(F)F)c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is QATHCWHBPORCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c1-29-18-6-5-16(22)12-17(18)19(26-9-7-13(8-10-26)20(27)28)14-3-2-4-15(11-14)21(23,24)25/h2-6,11-13,19H,7-10H2,1H3,(H,27,28).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 427.85 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4284803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).