1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid

C24H25F2NO3S — CID 87955818

About 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid

1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 87955818) has the molecular formula C24H25F2NO3S and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
• PubChem CID: 87955818
• Molecular Formula: C24H25F2NO3S
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.15
• IUPAC Name: 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
• SMILES: CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCCC(C(=O)O)C2)c(F)c1F
• InChI: InChI=1S/C24H25F2NO3S/c1-15(2)18-7-3-4-8-19(18)31-20-11-9-16(22(25)23(20)26)10-12-21(28)27-13-5-6-17(14-27)24(29)30/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,29,30)/b12-10+
• InChIKey: SWSWLLUUABFFGE-ZRDIBKRKSA-N
• XLogP: 5.58
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid (CID 87955818) is 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCCC(C(=O)O)C2)c(F)c1F.

What is the InChIKey of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?

The InChIKey is SWSWLLUUABFFGE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H25F2NO3S/c1-15(2)18-7-3-4-8-19(18)31-20-11-9-16(22(25)23(20)26)10-12-21(28)27-13-5-6-17(14-27)24(29)30/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,29,30)/b12-10+.

What are the key properties of 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?

1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 445.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 87955818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).