3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid

C26H28FN3O4 — CID 54231291

About 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid

3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid (PubChem CID 54231291) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid
• PubChem CID: 54231291
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid
• SMILES: CC(C)c1nc(-c2cccc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1C=CC(=O)O
• InChI: InChI=1S/C26H28FN3O4/c1-16(2)24-29-22(18-7-6-8-20(15-18)28-25(33)34-26(3,4)5)23(30(24)14-13-21(31)32)17-9-11-19(27)12-10-17/h6-16H,1-5H3,(H,28,33)(H,31,32)
• InChIKey: QJLGESCFCZHAJP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?

The IUPAC name of 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid (CID 54231291) is 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?

The canonical SMILES for 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid is CC(C)c1nc(-c2cccc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1C=CC(=O)O.

What is the InChIKey of 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?

The InChIKey is QJLGESCFCZHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-16(2)24-29-22(18-7-6-8-20(15-18)28-25(33)34-26(3,4)5)23(30(24)14-13-21(31)32)17-9-11-19(27)12-10-17/h6-16H,1-5H3,(H,28,33)(H,31,32).

What are the key properties of 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?

3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid has a molecular weight of 465.53 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 54231291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).