N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide

C27H25F4N7O2 — CID 164938159

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide (PubChem CID 164938159) has the molecular formula C27H25F4N7O2 and a molecular weight of 555.54 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
• PubChem CID: 164938159
• Molecular Formula: C27H25F4N7O2
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc2)CC1
• InChI: InChI=1S/C27H25F4N7O2/c1-17(39)36-10-12-37(13-11-36)21-8-6-20(7-9-21)34-26(40)22-14-32-25(35-22)24-23(18-2-4-19(28)5-3-18)33-16-38(24)15-27(29,30)31/h2-9,14,16H,10-13,15H2,1H3,(H,32,35)(H,34,40)
• InChIKey: KKTSTGVVZJAZJX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?

The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide (CID 164938159) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?

The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4CC(F)(F)F)[nH]3)cc2)CC1.

What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?

The InChIKey is KKTSTGVVZJAZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O2/c1-17(39)36-10-12-37(13-11-36)21-8-6-20(7-9-21)34-26(40)22-14-32-25(35-22)24-23(18-2-4-19(28)5-3-18)33-16-38(24)15-27(29,30)31/h2-9,14,16H,10-13,15H2,1H3,(H,32,35)(H,34,40).

What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?

N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide has a molecular weight of 555.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).