4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

C27H26ClF3N6O — CID 134502723

About 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134502723) has the molecular formula C27H26ClF3N6O and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 134502723
• Molecular Formula: C27H26ClF3N6O
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.18
• IUPAC Name: 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#C/C(N)=C/C=C(\N)NC(C)C)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C27H26ClF3N6O/c1-16(2)35-25(33)11-7-20(32)6-4-18-12-19(5-9-23(18)28)26(38)36-21-8-10-24(22(13-21)27(29,30)31)37-14-17(3)34-15-37/h5,7-16,35H,32-33H2,1-3H3,(H,36,38)/b20-7-,25-11+
• InChIKey: BXEOLDXOXPQOMW-HPDPFGBWSA-N
• XLogP: 5.10
• TPSA: 110.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide (CID 134502723) is 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2ccc(NC(=O)c3ccc(Cl)c(C#C/C(N)=C/C=C(\N)NC(C)C)c3)cc2C(F)(F)F)cn1.

What is the InChIKey of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BXEOLDXOXPQOMW-HPDPFGBWSA-N. The full InChI is InChI=1S/C27H26ClF3N6O/c1-16(2)35-25(33)11-7-20(32)6-4-18-12-19(5-9-23(18)28)26(38)36-21-8-10-24(22(13-21)27(29,30)31)37-14-17(3)34-15-37/h5,7-16,35H,32-33H2,1-3H3,(H,36,38)/b20-7-,25-11+.

What are the key properties of 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide?

4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 542.99 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(3Z,5E)-3,6-diamino-6-(propan-2-ylamino)hexa-3,5-dien-1-ynyl]-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134502723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).