3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C30H30F3N7O — CID 89000587

About 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 89000587) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 89000587
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: C=C/C(=C\C=C/N)C(=C)/C=C\N=C(/N)Nc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1C
• InChI: InChI=1S/C30H30F3N7O/c1-5-22(7-6-11-34)19(2)10-12-36-29(35)39-27-13-23(9-8-20(27)3)28(41)38-25-14-24(30(31,32)33)15-26(16-25)40-17-21(4)37-18-40/h5-18H,1-2,34H2,3-4H3,(H,38,41)(H3,35,36,39)/b11-6-,12-10-,22-7+
• InChIKey: KHYXUEDVOLUFHJ-XHBMNNOZSA-N
• XLogP: 6.14
• TPSA: 123.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 89000587) is 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is C=C/C(=C\C=C/N)C(=C)/C=C\N=C(/N)Nc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1C.

What is the InChIKey of 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KHYXUEDVOLUFHJ-XHBMNNOZSA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-5-22(7-6-11-34)19(2)10-12-36-29(35)39-27-13-23(9-8-20(27)3)28(41)38-25-14-24(30(31,32)33)15-26(16-25)40-17-21(4)37-18-40/h5-18H,1-2,34H2,3-4H3,(H,38,41)(H3,35,36,39)/b11-6-,12-10-,22-7+.

What are the key properties of 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 561.61 g/mol, XLogP of 6.14, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N'-[(1Z,4E,6Z)-7-amino-4-ethenyl-3-methylidenehepta-1,4,6-trienyl]carbamimidoyl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 89000587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).