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

C26H26FN5O3 — CID 164938163

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

methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (PubChem CID 164938163) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
• PubChem CID: 164938163
• Molecular Formula: C26H26FN5O3
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.20
• IUPAC Name: methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(C)C)[nH]2)cc1
• InChI: InChI=1S/C26H26FN5O3/c1-16(2)32-15-29-23(18-7-9-19(27)10-8-18)24(32)25-28-14-21(31-25)26(34)30-20-11-4-17(5-12-20)6-13-22(33)35-3/h4-5,7-12,14-16H,6,13H2,1-3H3,(H,28,31)(H,30,34)
• InChIKey: KDZPUIQBNLFXHB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (CID 164938163) is methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.

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

The canonical SMILES for methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(C)C)[nH]2)cc1.

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

The InChIKey is KDZPUIQBNLFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-16(2)32-15-29-23(18-7-9-19(27)10-8-18)24(32)25-28-14-21(31-25)26(34)30-20-11-4-17(5-12-20)6-13-22(33)35-3/h4-5,7-12,14-16H,6,13H2,1-3H3,(H,28,31)(H,30,34).

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

methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate has a molecular weight of 475.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 164938163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).