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

C20H18Cl2F3NO2 — CID 3318377

IUPAC1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(Cl)c2)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H18Cl2F3NO2/c21-15-3-1-2-13(10-15)18(26-8-6-12(7-9-26)19(27)28)16-11-14(20(23,24)25)4-5-17(16)22/h1-5,10-12,18H,6-9H2,(H,27,28)
InChIKeyMCPCXBDJZVUSMA-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.90
Rot. Bonds4

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

1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3318377) has the molecular formula C20H18Cl2F3NO2 and a molecular weight of 432.27 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3318377
Molecular FormulaC20H18Cl2F3NO2
Molecular Weight432.27 g/mol
Exact Mass431.07
IUPAC Name1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(Cl)c2)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C20H18Cl2F3NO2/c21-15-3-1-2-13(10-15)18(26-8-6-12(7-9-26)19(27)28)16-11-14(20(23,24)25)4-5-17(16)22/h1-5,10-12,18H,6-9H2,(H,27,28)
InChIKeyMCPCXBDJZVUSMA-UHFFFAOYSA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124574455
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 22386836
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-[[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
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374510
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374522

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3318377) is 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(Cl)c2)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is MCPCXBDJZVUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO2/c21-15-3-1-2-13(10-15)18(26-8-6-12(7-9-26)19(27)28)16-11-14(20(23,24)25)4-5-17(16)22/h1-5,10-12,18H,6-9H2,(H,27,28).
What are the key properties of 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 432.27 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3318377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).