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

C22H26ClNO2S — CID 54405184

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

1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 54405184) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
• PubChem CID: 54405184
• Molecular Formula: C22H26ClNO2S
• Molecular Weight: 403.98 g/mol
• Exact Mass: 403.14
• IUPAC Name: 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
• SMILES: Cc1cc(Cl)ccc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C
• InChI: InChI=1S/C22H26ClNO2S/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)
• InChIKey: VQESUSDMHYSFGT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 54405184) is 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is Cc1cc(Cl)ccc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C.

What is the InChIKey of 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?

The InChIKey is VQESUSDMHYSFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2S/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).

What are the key properties of 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?

1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 403.98 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54405184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).