N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide

C28H36F3N7O3 — CID 142027392

About N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide

N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide (PubChem CID 142027392) has the molecular formula C28H36F3N7O3 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
• PubChem CID: 142027392
• Molecular Formula: C28H36F3N7O3
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
• SMILES: COc1cc(NC(=O)N(Cc2ccc(C(=O)/N=C(N)\N=N/N)cc2)C2CCC(C(C)(C)C)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H36F3N7O3/c1-27(2,3)19-9-11-22(12-10-19)38(16-17-5-7-18(8-6-17)24(39)35-25(32)36-37-33)26(40)34-21-13-20(28(29,30)31)14-23(15-21)41-4/h5-8,13-15,19,22H,9-12,16H2,1-4H3,(H,34,40)(H4,32,33,35,36,39)
• InChIKey: QHSJIHXDCANHKN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 147.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?

The IUPAC name of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide (CID 142027392) is N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide.

What is the SMILES notation for N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?

The canonical SMILES for N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide is COc1cc(NC(=O)N(Cc2ccc(C(=O)/N=C(N)\N=N/N)cc2)C2CCC(C(C)(C)C)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?

The InChIKey is QHSJIHXDCANHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7O3/c1-27(2,3)19-9-11-22(12-10-19)38(16-17-5-7-18(8-6-17)24(39)35-25(32)36-37-33)26(40)34-21-13-20(28(29,30)31)14-23(15-21)41-4/h5-8,13-15,19,22H,9-12,16H2,1-4H3,(H,34,40)(H4,32,33,35,36,39).

What are the key properties of N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide?

N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide has a molecular weight of 575.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide is sourced from PubChem (CID 142027392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).