1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid

C17H18FNO2S — CID 3896061

IUPAC1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C17H18FNO2S/c18-14-5-3-12(4-6-14)16(15-2-1-11-22-15)19-9-7-13(8-10-19)17(20)21/h1-6,11,13,16H,7-10H2,(H,20,21)
InChIKeyCXRJDAHOCAGXOD-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.77
Rot. Bonds4

About 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid

1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 3896061) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
PubChem CID3896061
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C17H18FNO2S/c18-14-5-3-12(4-6-14)16(15-2-1-11-22-15)19-9-7-13(8-10-19)17(20)21/h1-6,11,13,16H,7-10H2,(H,20,21)
InChIKeyCXRJDAHOCAGXOD-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4653143
1-[(4-bromophenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5027825
1-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3553835
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(2,6-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 4527953
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
1-[(4-fluorophenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3961912
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[1-benzothiophen-3-yl(thiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3514856
1-[(3-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4010746
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5161251

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid (CID 3896061) is 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(F)cc2)c2cccs2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is CXRJDAHOCAGXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c18-14-5-3-12(4-6-14)16(15-2-1-11-22-15)19-9-7-13(8-10-19)17(20)21/h1-6,11,13,16H,7-10H2,(H,20,21).
What are the key properties of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid?
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3896061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).