1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid

C17H17ClFNO2S — CID 3371747

IUPAC1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(F)cc2)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H17ClFNO2S/c18-15-6-5-14(23-15)16(11-1-3-13(19)4-2-11)20-9-7-12(8-10-20)17(21)22/h1-6,12,16H,7-10H2,(H,21,22)
InChIKeyWWRNHBLQQOPEDK-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.43
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3371747) has the molecular formula C17H17ClFNO2S and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3371747
Molecular FormulaC17H17ClFNO2S
Molecular Weight353.85 g/mol
Exact Mass353.07
IUPAC Name1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(F)cc2)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H17ClFNO2S/c18-15-6-5-14(23-15)16(11-1-3-13(19)4-2-11)20-9-7-12(8-10-20)17(21)22/h1-6,12,16H,7-10H2,(H,21,22)
InChIKeyWWRNHBLQQOPEDK-UHFFFAOYSA-N
XLogP4.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.43
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)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 3371747) is 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(F)cc2)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WWRNHBLQQOPEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2S/c18-15-6-5-14(23-15)16(11-1-3-13(19)4-2-11)20-9-7-12(8-10-20)17(21)22/h1-6,12,16H,7-10H2,(H,21,22).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 353.85 g/mol, XLogP of 4.43, 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)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3371747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).