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

C21H21ClF3NO2 — CID 3951046

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H21ClF3NO2/c1-13-5-2-3-7-16(13)19(26-10-4-6-14(12-26)20(27)28)17-11-15(21(23,24)25)8-9-18(17)22/h2-3,5,7-9,11,14,19H,4,6,10,12H2,1H3,(H,27,28)
InChIKeyQGDFEDMUKMCQKB-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.55
Rot. Bonds4

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3951046) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3951046
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H21ClF3NO2/c1-13-5-2-3-7-16(13)19(26-10-4-6-14(12-26)20(27)28)17-11-15(21(23,24)25)8-9-18(17)22/h2-3,5,7-9,11,14,19H,4,6,10,12H2,1H3,(H,27,28)
InChIKeyQGDFEDMUKMCQKB-UHFFFAOYSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 4285647
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561007
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 4303860
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 4284841
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3884139
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3951046) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccccc1C(c1cc(C(F)(F)F)ccc1Cl)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QGDFEDMUKMCQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-13-5-2-3-7-16(13)19(26-10-4-6-14(12-26)20(27)28)17-11-15(21(23,24)25)8-9-18(17)22/h2-3,5,7-9,11,14,19H,4,6,10,12H2,1H3,(H,27,28).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 411.85 g/mol, XLogP of 5.55, 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]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3951046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).