(3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid

C28H31ClF3N3O4 — CID 134475663

About (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid

(3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid (PubChem CID 134475663) has the molecular formula C28H31ClF3N3O4 and a molecular weight of 566.02 g/mol. Its IUPAC name is (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid.

Molecular Properties

• Compound Name: (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid
• PubChem CID: 134475663
• Molecular Formula: C28H31ClF3N3O4
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.20
• IUPAC Name: (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid
• SMILES: C/C=C(\C=C/CC(=O)O)C(C)(C)NC(=O)c1c(C#CC(C)(C)OC)nc(Cl)n1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H31ClF3N3O4/c1-7-19(9-8-10-22(36)37)27(4,5)34-24(38)23-21(15-16-26(2,3)39-6)33-25(29)35(23)17-18-11-13-20(14-12-18)28(30,31)32/h7-9,11-14H,10,17H2,1-6H3,(H,34,38)(H,36,37)/b9-8-,19-7+
• InChIKey: IWHHZBJQMZWMFL-PYFGMYCWSA-N
• XLogP: 5.87
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid?

The IUPAC name of (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid (CID 134475663) is (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid.

What is the SMILES notation for (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid?

The canonical SMILES for (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid is C/C=C(\C=C/CC(=O)O)C(C)(C)NC(=O)c1c(C#CC(C)(C)OC)nc(Cl)n1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid?

The InChIKey is IWHHZBJQMZWMFL-PYFGMYCWSA-N. The full InChI is InChI=1S/C28H31ClF3N3O4/c1-7-19(9-8-10-22(36)37)27(4,5)34-24(38)23-21(15-16-26(2,3)39-6)33-25(29)35(23)17-18-11-13-20(14-12-18)28(30,31)32/h7-9,11-14H,10,17H2,1-6H3,(H,34,38)(H,36,37)/b9-8-,19-7+.

What are the key properties of (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid?

(3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid has a molecular weight of 566.02 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-5-[2-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]propan-2-yl]hepta-3,5-dienoic acid is sourced from PubChem (CID 134475663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).