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

C18H17ClF3NO2S — CID 3707586

IUPAC1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)s2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H17ClF3NO2S/c19-15-8-7-14(26-15)16(23-9-3-4-11(10-23)17(24)25)12-5-1-2-6-13(12)18(20,21)22/h1-2,5-8,11,16H,3-4,9-10H2,(H,24,25)
InChIKeyUUIFUSTZQZQMSW-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.31
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3707586) has the molecular formula C18H17ClF3NO2S and a molecular weight of 403.85 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3707586
Molecular FormulaC18H17ClF3NO2S
Molecular Weight403.85 g/mol
Exact Mass403.06
IUPAC Name1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)s2)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H17ClF3NO2S/c19-15-8-7-14(26-15)16(23-9-3-4-11(10-23)17(24)25)12-5-1-2-6-13(12)18(20,21)22/h1-2,5-8,11,16H,3-4,9-10H2,(H,24,25)
InChIKeyUUIFUSTZQZQMSW-UHFFFAOYSA-N
XLogP5.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3707586) is 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Cl)s2)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is UUIFUSTZQZQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2S/c19-15-8-7-14(26-15)16(23-9-3-4-11(10-23)17(24)25)12-5-1-2-6-13(12)18(20,21)22/h1-2,5-8,11,16H,3-4,9-10H2,(H,24,25).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 403.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3707586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).