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

C21H18ClF6NO2 — CID 3397526

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H18ClF6NO2/c22-17-5-4-15(21(26,27)28)11-16(17)18(29-8-6-12(7-9-29)19(30)31)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-12,18H,6-9H2,(H,30,31)
InChIKeyARPPEKVMBBSEOK-UHFFFAOYSA-N
MW465.82 g/mol
LogP6.26
Rot. Bonds4

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3397526) has the molecular formula C21H18ClF6NO2 and a molecular weight of 465.82 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3397526
Molecular FormulaC21H18ClF6NO2
Molecular Weight465.82 g/mol
Exact Mass465.09
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H18ClF6NO2/c22-17-5-4-15(21(26,27)28)11-16(17)18(29-8-6-12(7-9-29)19(30)31)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-12,18H,6-9H2,(H,30,31)
InChIKeyARPPEKVMBBSEOK-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-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(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-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11974546
4-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}-4-oxobutanoic acid
CID 133052750
1-(4-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124574455
2-[(2R,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57987457
(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374419
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58374452
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374484
(3R)-1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374485
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 58374488

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3397526) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ARPPEKVMBBSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6NO2/c22-17-5-4-15(21(26,27)28)11-16(17)18(29-8-6-12(7-9-29)19(30)31)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-12,18H,6-9H2,(H,30,31).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(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-[[2-chloro-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3397526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).