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

C22H26FNO2S — CID 23048934

IUPAC1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1/C(=C/CCN1CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C22H26FNO2S/c1-15-9-12-27-21(15)20(19-8-7-18(23)13-16(19)2)6-4-11-24-10-3-5-17(14-24)22(25)26/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,25,26)/b20-6-
InChIKeyYVUPJIZXPAMJMP-IOXNKQMXSA-N
MW387.52 g/mol
LogP5.12
Rot. Bonds6

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

1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 23048934) has the molecular formula C22H26FNO2S and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID23048934
Molecular FormulaC22H26FNO2S
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1/C(=C/CCN1CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C22H26FNO2S/c1-15-9-12-27-21(15)20(19-8-7-18(23)13-16(19)2)6-4-11-24-10-3-5-17(14-24)22(25)26/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,25,26)/b20-6-
InChIKeyYVUPJIZXPAMJMP-IOXNKQMXSA-N
XLogP5.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 23048934) is 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is Cc1cc(F)ccc1/C(=C/CCN1CCCC(C(=O)O)C1)c1sccc1C.
What is the InChIKey of 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is YVUPJIZXPAMJMP-IOXNKQMXSA-N. The full InChI is InChI=1S/C22H26FNO2S/c1-15-9-12-27-21(15)20(19-8-7-18(23)13-16(19)2)6-4-11-24-10-3-5-17(14-24)22(25)26/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3,(H,25,26)/b20-6-.
What are the key properties of 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 387.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23048934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).