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

C21H18ClF6NO2 — CID 3669274

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF6NO2/c22-17-6-3-14(11-16(17)21(26,27)28)18(29-9-7-13(8-10-29)19(30)31)12-1-4-15(5-2-12)20(23,24)25/h1-6,11,13,18H,7-10H2,(H,30,31)
InChIKeyIWNBWGBQGJZXPN-UHFFFAOYSA-N
MW465.82 g/mol
LogP6.26
Rot. Bonds4

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3669274) has the molecular formula C21H18ClF6NO2 and a molecular weight of 465.82 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3669274
Molecular FormulaC21H18ClF6NO2
Molecular Weight465.82 g/mol
Exact Mass465.09
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF6NO2/c22-17-6-3-14(11-16(17)21(26,27)28)18(29-9-7-13(8-10-29)19(30)31)12-1-4-15(5-2-12)20(23,24)25/h1-6,11,13,18H,7-10H2,(H,30,31)
InChIKeyIWNBWGBQGJZXPN-UHFFFAOYSA-N
XLogP6.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.82
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]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-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992767
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3890618
1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3553835
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3669274) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is IWNBWGBQGJZXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6NO2/c22-17-6-3-14(11-16(17)21(26,27)28)18(29-9-7-13(8-10-29)19(30)31)12-1-4-15(5-2-12)20(23,24)25/h1-6,11,13,18H,7-10H2,(H,30,31).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 465.82 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3669274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).