5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid

C27H28FN5O3 — CID 164938198

About 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid

5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid (PubChem CID 164938198) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid
• PubChem CID: 164938198
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid
• SMILES: CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCCCC(=O)O)cc2)[nH]1
• InChI: InChI=1S/C27H28FN5O3/c1-17(2)33-16-30-24(19-9-11-20(28)12-10-19)25(33)26-29-15-22(32-26)27(36)31-21-13-7-18(8-14-21)5-3-4-6-23(34)35/h7-17H,3-6H2,1-2H3,(H,29,32)(H,31,36)(H,34,35)
• InChIKey: WNEVOMUAXQPYDE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid?

The IUPAC name of 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid (CID 164938198) is 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid.

What is the SMILES notation for 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid?

The canonical SMILES for 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCCCC(=O)O)cc2)[nH]1.

What is the InChIKey of 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid?

The InChIKey is WNEVOMUAXQPYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-17(2)33-16-30-24(19-9-11-20(28)12-10-19)25(33)26-29-15-22(32-26)27(36)31-21-13-7-18(8-14-21)5-3-4-6-23(34)35/h7-17H,3-6H2,1-2H3,(H,29,32)(H,31,36)(H,34,35).

What are the key properties of 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid?

5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid has a molecular weight of 489.55 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 164938198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).