1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

C21H24FNO2S — CID 23048943

IUPAC1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1/C(=C\CCN1CCCC(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C21H24FNO2S/c1-15-10-13-26-20(15)18(17-7-2-3-9-19(17)22)8-5-12-23-11-4-6-16(14-23)21(24)25/h2-3,7-10,13,16H,4-6,11-12,14H2,1H3,(H,24,25)/b18-8-
InChIKeyAYULCLOHGSENLJ-LSCVHKIXSA-N
MW373.49 g/mol
LogP4.81
Rot. Bonds6

About 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 23048943) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID23048943
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1/C(=C\CCN1CCCC(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C21H24FNO2S/c1-15-10-13-26-20(15)18(17-7-2-3-9-19(17)22)8-5-12-23-11-4-6-16(14-23)21(24)25/h2-3,7-10,13,16H,4-6,11-12,14H2,1H3,(H,24,25)/b18-8-
InChIKeyAYULCLOHGSENLJ-LSCVHKIXSA-N
XLogP4.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 23048943) is 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is Cc1ccsc1/C(=C\CCN1CCCC(C(=O)O)C1)c1ccccc1F.
What is the InChIKey of 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is AYULCLOHGSENLJ-LSCVHKIXSA-N. The full InChI is InChI=1S/C21H24FNO2S/c1-15-10-13-26-20(15)18(17-7-2-3-9-19(17)22)8-5-12-23-11-4-6-16(14-23)21(24)25/h2-3,7-10,13,16H,4-6,11-12,14H2,1H3,(H,24,25)/b18-8-.
What are the key properties of 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 373.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23048943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).