2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid

C29H24F3N3O3 — CID 67384922

About 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid

2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid (PubChem CID 67384922) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid
• PubChem CID: 67384922
• Molecular Formula: C29H24F3N3O3
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid
• SMILES: O=C(O)C(Cn1cccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H24F3N3O3/c30-29(31,32)24-13-8-21(9-14-24)10-15-27(36)35(26(28(37)38)20-34-17-3-4-18-34)19-22-6-11-23(12-7-22)25-5-1-2-16-33-25/h1-18,26H,19-20H2,(H,37,38)
• InChIKey: OKDCCNMSJHVFRV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid?

The IUPAC name of 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid (CID 67384922) is 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid.

What is the SMILES notation for 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid?

The canonical SMILES for 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid is O=C(O)C(Cn1cccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid?

The InChIKey is OKDCCNMSJHVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c30-29(31,32)24-13-8-21(9-14-24)10-15-27(36)35(26(28(37)38)20-34-17-3-4-18-34)19-22-6-11-23(12-7-22)25-5-1-2-16-33-25/h1-18,26H,19-20H2,(H,37,38).

What are the key properties of 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid?

2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid has a molecular weight of 519.52 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 67384922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).