[5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate

C33H28F3N5O6 — CID 90709632

About [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate

[5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate (PubChem CID 90709632) has the molecular formula C33H28F3N5O6 and a molecular weight of 647.61 g/mol. Its IUPAC name is [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate
• PubChem CID: 90709632
• Molecular Formula: C33H28F3N5O6
• Molecular Weight: 647.61 g/mol
• Exact Mass: 647.20
• IUPAC Name: [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate
• SMILES: Cc1cn(-c2cc(C(N)=O)cc(OC(=O)c3cccc4cc(Oc5ccnc(NC(=O)CC(C)(C)O)c5)ccc34)c2C(F)(F)F)cn1
• InChI: InChI=1S/C33H28F3N5O6/c1-18-16-41(17-39-18)25-12-20(30(37)43)13-26(29(25)33(34,35)36)47-31(44)24-6-4-5-19-11-21(7-8-23(19)24)46-22-9-10-38-27(14-22)40-28(42)15-32(2,3)45/h4-14,16-17,45H,15H2,1-3H3,(H2,37,43)(H,38,40,42)
• InChIKey: GBDGRBBJMFKLDL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 158.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate?

The IUPAC name of [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate (CID 90709632) is [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate.

What is the SMILES notation for [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate?

The canonical SMILES for [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate is Cc1cn(-c2cc(C(N)=O)cc(OC(=O)c3cccc4cc(Oc5ccnc(NC(=O)CC(C)(C)O)c5)ccc34)c2C(F)(F)F)cn1.

What is the InChIKey of [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate?

The InChIKey is GBDGRBBJMFKLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O6/c1-18-16-41(17-39-18)25-12-20(30(37)43)13-26(29(25)33(34,35)36)47-31(44)24-6-4-5-19-11-21(7-8-23(19)24)46-22-9-10-38-27(14-22)40-28(42)15-32(2,3)45/h4-14,16-17,45H,15H2,1-3H3,(H2,37,43)(H,38,40,42).

What are the key properties of [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate?

[5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate has a molecular weight of 647.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-carbamoyl-3-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl] 6-[[2-[(3-hydroxy-3-methylbutanoyl)amino]-4-pyridinyl]oxy]naphthalene-1-carboxylate is sourced from PubChem (CID 90709632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).