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

C20H21ClF3NO2S — CID 3362025

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C20H21ClF3NO2S/c1-2-14-4-6-17(28-14)18(25-9-7-12(8-10-25)19(26)27)13-3-5-16(21)15(11-13)20(22,23)24/h3-6,11-12,18H,2,7-10H2,1H3,(H,26,27)
InChIKeyBAQQEMAUCCMFIZ-UHFFFAOYSA-N
MW431.91 g/mol
LogP5.87
Rot. Bonds5

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3362025) has the molecular formula C20H21ClF3NO2S and a molecular weight of 431.91 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3362025
Molecular FormulaC20H21ClF3NO2S
Molecular Weight431.91 g/mol
Exact Mass431.09
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C20H21ClF3NO2S/c1-2-14-4-6-17(28-14)18(25-9-7-12(8-10-25)19(26)27)13-3-5-16(21)15(11-13)20(22,23)24/h3-6,11-12,18H,2,7-10H2,1H3,(H,26,27)
InChIKeyBAQQEMAUCCMFIZ-UHFFFAOYSA-N
XLogP5.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.91
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid (CID 3362025) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is CCc1ccc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is BAQQEMAUCCMFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO2S/c1-2-14-4-6-17(28-14)18(25-9-7-12(8-10-25)19(26)27)13-3-5-16(21)15(11-13)20(22,23)24/h3-6,11-12,18H,2,7-10H2,1H3,(H,26,27).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 431.91 g/mol, XLogP of 5.87, 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]-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3362025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).