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

C19H19ClF3NO2S — CID 4320182

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C19H19ClF3NO2S/c1-11-4-7-16(27-11)17(24-8-2-3-13(10-24)18(25)26)12-5-6-15(20)14(9-12)19(21,22)23/h4-7,9,13,17H,2-3,8,10H2,1H3,(H,25,26)
InChIKeyHJICKABGDDZLFC-UHFFFAOYSA-N
MW417.88 g/mol
LogP5.61
Rot. Bonds4

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 4320182) has the molecular formula C19H19ClF3NO2S and a molecular weight of 417.88 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID4320182
Molecular FormulaC19H19ClF3NO2S
Molecular Weight417.88 g/mol
Exact Mass417.08
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C19H19ClF3NO2S/c1-11-4-7-16(27-11)17(24-8-2-3-13(10-24)18(25)26)12-5-6-15(20)14(9-12)19(21,22)23/h4-7,9,13,17H,2-3,8,10H2,1H3,(H,25,26)
InChIKeyHJICKABGDDZLFC-UHFFFAOYSA-N
XLogP5.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4316282
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(5-ethylthiophen-2-yl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4213640
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3669274
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 4320182) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HJICKABGDDZLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO2S/c1-11-4-7-16(27-11)17(24-8-2-3-13(10-24)18(25)26)12-5-6-15(20)14(9-12)19(21,22)23/h4-7,9,13,17H,2-3,8,10H2,1H3,(H,25,26).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 417.88 g/mol, XLogP of 5.61, 4 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]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4320182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).