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

C27H25ClF3NO3 — CID 3993726

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25ClF3NO3/c28-24-11-8-21(16-23(24)27(29,30)31)25(32-14-12-20(13-15-32)26(33)34)19-6-9-22(10-7-19)35-17-18-4-2-1-3-5-18/h1-11,16,20,25H,12-15,17H2,(H,33,34)
InChIKeyJVBUIKJUTHSMLZ-UHFFFAOYSA-N
MW503.95 g/mol
LogP6.82
Rot. Bonds7

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3993726) has the molecular formula C27H25ClF3NO3 and a molecular weight of 503.95 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3993726
Molecular FormulaC27H25ClF3NO3
Molecular Weight503.95 g/mol
Exact Mass503.15
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H25ClF3NO3/c28-24-11-8-21(16-23(24)27(29,30)31)25(32-14-12-20(13-15-32)26(33)34)19-6-9-22(10-7-19)35-17-18-4-2-1-3-5-18/h1-11,16,20,25H,12-15,17H2,(H,33,34)
InChIKeyJVBUIKJUTHSMLZ-UHFFFAOYSA-N
XLogP6.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(3-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992767
1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5038797
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3873600
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5036037
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3398216
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3993726) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JVBUIKJUTHSMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO3/c28-24-11-8-21(16-23(24)27(29,30)31)25(32-14-12-20(13-15-32)26(33)34)19-6-9-22(10-7-19)35-17-18-4-2-1-3-5-18/h1-11,16,20,25H,12-15,17H2,(H,33,34).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 503.95 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3993726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).