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

C27H29FN8O2 — CID 164938199

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

4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 164938199) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide
• PubChem CID: 164938199
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide
• SMILES: CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)cc2)[nH]1
• InChI: InChI=1S/C27H29FN8O2/c1-17(2)36-16-31-23(18-3-5-19(28)6-4-18)24(36)25-30-15-22(33-25)26(37)32-20-7-9-21(10-8-20)34-11-13-35(14-12-34)27(29)38/h3-10,15-17H,11-14H2,1-2H3,(H2,29,38)(H,30,33)(H,32,37)
• InChIKey: AXMMNGDITRINOC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 125.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide (CID 164938199) is 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide.

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

The canonical SMILES for 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)cc2)[nH]1.

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

The InChIKey is AXMMNGDITRINOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-17(2)36-16-31-23(18-3-5-19(28)6-4-18)24(36)25-30-15-22(33-25)26(37)32-20-7-9-21(10-8-20)34-11-13-35(14-12-34)27(29)38/h3-10,15-17H,11-14H2,1-2H3,(H2,29,38)(H,30,33)(H,32,37).

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

4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 164938199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).