4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide

C32H42F3N7O3 — CID 173338103

About 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide

4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide (PubChem CID 173338103) has the molecular formula C32H42F3N7O3 and a molecular weight of 629.73 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
• PubChem CID: 173338103
• Molecular Formula: C32H42F3N7O3
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.33
• IUPAC Name: 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
• SMILES: C/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)C2CCC(C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C32H42F3N7O3/c1-31(2,3)23-11-13-24(14-12-23)42(18-20-7-9-22(10-8-20)28(43)39-29(36)40-41-37-4)30(44)38-27-16-15-25(45-19-21-5-6-21)17-26(27)32(33,34)35/h7-10,15-17,21,23-24H,5-6,11-14,18-19H2,1-4H3,(H,38,44)(H3,36,37,39,40,43)
• InChIKey: XDBDSOGOFZRYBX-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 133.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?

The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide (CID 173338103) is 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide.

What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?

The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide is C/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)C2CCC(C(C)(C)C)CC2)cc1.

What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?

The InChIKey is XDBDSOGOFZRYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N7O3/c1-31(2,3)23-11-13-24(14-12-23)42(18-20-7-9-22(10-8-20)28(43)39-29(36)40-41-37-4)30(44)38-27-16-15-25(45-19-21-5-6-21)17-26(27)32(33,34)35/h7-10,15-17,21,23-24H,5-6,11-14,18-19H2,1-4H3,(H,38,44)(H3,36,37,39,40,43).

What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?

4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide has a molecular weight of 629.73 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 173338103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).