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

C21H21ClF3NO2S — CID 3992767

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCSc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H21ClF3NO2S/c1-29-16-5-2-13(3-6-16)19(26-10-8-14(9-11-26)20(27)28)15-4-7-18(22)17(12-15)21(23,24)25/h2-7,12,14,19H,8-11H2,1H3,(H,27,28)
InChIKeyLSORVPUOSREXRK-UHFFFAOYSA-N
MW443.92 g/mol
LogP5.97
Rot. Bonds5

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3992767) has the molecular formula C21H21ClF3NO2S and a molecular weight of 443.92 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3992767
Molecular FormulaC21H21ClF3NO2S
Molecular Weight443.92 g/mol
Exact Mass443.09
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCSc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H21ClF3NO2S/c1-29-16-5-2-13(3-6-16)19(26-10-8-14(9-11-26)20(27)28)15-4-7-18(22)17(12-15)21(23,24)25/h2-7,12,14,19H,8-11H2,1H3,(H,27,28)
InChIKeyLSORVPUOSREXRK-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-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992760
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[(3-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 5238168
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (CID 3992767) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is CSc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is LSORVPUOSREXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2S/c1-29-16-5-2-13(3-6-16)19(26-10-8-14(9-11-26)20(27)28)15-4-7-18(22)17(12-15)21(23,24)25/h2-7,12,14,19H,8-11H2,1H3,(H,27,28).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-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-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3992767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).