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

C21H21ClF3NO2S — CID 3315928

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H21ClF3NO2S/c1-29-16-7-4-13(5-8-16)19(26-10-2-3-14(12-26)20(27)28)17-11-15(21(23,24)25)6-9-18(17)22/h4-9,11,14,19H,2-3,10,12H2,1H3,(H,27,28)
InChIKeyDJKAJGPBEYELEC-UHFFFAOYSA-N
MW443.92 g/mol
LogP5.97
Rot. Bonds5

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3315928) has the molecular formula C21H21ClF3NO2S and a molecular weight of 443.92 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3315928
Molecular FormulaC21H21ClF3NO2S
Molecular Weight443.92 g/mol
Exact Mass443.09
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H21ClF3NO2S/c1-29-16-7-4-13(5-8-16)19(26-10-2-3-14(12-26)20(27)28)17-11-15(21(23,24)25)6-9-18(17)22/h4-9,11,14,19H,2-3,10,12H2,1H3,(H,27,28)
InChIKeyDJKAJGPBEYELEC-UHFFFAOYSA-N
XLogP5.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.92
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 4285647
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561007
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992767
1-[[2-chloro-5-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3890618
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 4654889
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid (CID 3315928) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid is CSc1ccc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is DJKAJGPBEYELEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2S/c1-29-16-7-4-13(5-8-16)19(26-10-2-3-14(12-26)20(27)28)17-11-15(21(23,24)25)6-9-18(17)22/h4-9,11,14,19H,2-3,10,12H2,1H3,(H,27,28).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 443.92 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3315928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).