1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

C24H25F2NO3 — CID 91349356

About 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 91349356) has the molecular formula C24H25F2NO3 and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
• PubChem CID: 91349356
• Molecular Formula: C24H25F2NO3
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.18
• IUPAC Name: 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)c1ccccc1-c1ccc(F)c(F)c1C=CC(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C24H25F2NO3/c1-15(2)17-5-3-4-6-18(17)19-7-9-21(25)23(26)20(19)8-10-22(28)27-13-11-16(12-14-27)24(29)30/h3-10,15-16H,11-14H2,1-2H3,(H,29,30)
• InChIKey: HZQQJFKTCBJJKS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 91349356) is 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid is CC(C)c1ccccc1-c1ccc(F)c(F)c1C=CC(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

The InChIKey is HZQQJFKTCBJJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO3/c1-15(2)17-5-3-4-6-18(17)19-7-9-21(25)23(26)20(19)8-10-22(28)27-13-11-16(12-14-27)24(29)30/h3-10,15-16H,11-14H2,1-2H3,(H,29,30).

What are the key properties of 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?

1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 413.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91349356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).