1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

C17H16ClF2NO2S — CID 3459838

IUPAC1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)s2)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H16ClF2NO2S/c18-15-6-5-14(24-15)16(12-4-3-11(19)8-13(12)20)21-7-1-2-10(9-21)17(22)23/h3-6,8,10,16H,1-2,7,9H2,(H,22,23)
InChIKeyNZEBWPAUWPSQQR-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.57
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3459838) has the molecular formula C17H16ClF2NO2S and a molecular weight of 371.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3459838
Molecular FormulaC17H16ClF2NO2S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Cl)s2)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H16ClF2NO2S/c18-15-6-5-14(24-15)16(12-4-3-11(19)8-13(12)20)21-7-1-2-10(9-21)17(22)23/h3-6,8,10,16H,1-2,7,9H2,(H,22,23)
InChIKeyNZEBWPAUWPSQQR-UHFFFAOYSA-N
XLogP4.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.57
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)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3459838) is 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Cl)s2)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NZEBWPAUWPSQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO2S/c18-15-6-5-14(24-15)16(12-4-3-11(19)8-13(12)20)21-7-1-2-10(9-21)17(22)23/h3-6,8,10,16H,1-2,7,9H2,(H,22,23).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 371.84 g/mol, XLogP of 4.57, 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)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3459838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).