4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid

C27H27F3N8O5 — CID 66623561

About 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid

4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid (PubChem CID 66623561) has the molecular formula C27H27F3N8O5 and a molecular weight of 600.56 g/mol. Its IUPAC name is 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
• PubChem CID: 66623561
• Molecular Formula: C27H27F3N8O5
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.21
• IUPAC Name: 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
• SMILES: O=C(Nc1ccc(OCCCN2CCN(C(=O)O)CC2)cc1C(F)(F)F)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H27F3N8O5/c28-27(29,30)17-14-16(43-13-3-8-37-9-11-38(12-10-37)26(41)42)6-7-18(17)33-23(39)21-22(32-15-31-21)24(40)36-25-34-19-4-1-2-5-20(19)35-25/h1-2,4-7,14-15H,3,8-13H2,(H,31,32)(H,33,39)(H,41,42)(H2,34,35,36,40)
• InChIKey: YIHYNPFSFXRVOV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid (CID 66623561) is 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid is O=C(Nc1ccc(OCCCN2CCN(C(=O)O)CC2)cc1C(F)(F)F)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.

What is the InChIKey of 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid?

The InChIKey is YIHYNPFSFXRVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O5/c28-27(29,30)17-14-16(43-13-3-8-37-9-11-38(12-10-37)26(41)42)6-7-18(17)33-23(39)21-22(32-15-31-21)24(40)36-25-34-19-4-1-2-5-20(19)35-25/h1-2,4-7,14-15H,3,8-13H2,(H,31,32)(H,33,39)(H,41,42)(H2,34,35,36,40).

What are the key properties of 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid?

4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid has a molecular weight of 600.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66623561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).