4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H33F6N9O — CID 59123093

About 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123093) has the molecular formula C30H33F6N9O and a molecular weight of 649.64 g/mol. Its IUPAC name is 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 59123093
• Molecular Formula: C30H33F6N9O
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.27
• IUPAC Name: 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)/C(=N\CC#N)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H33F6N9O/c1-28(2,3)20-8-10-24(11-9-20)45(17-18-4-6-19(7-5-18)25(46)40-26-41-43-44-42-26)27(38-13-12-37)39-23-15-21(29(31,32)33)14-22(16-23)30(34,35)36/h4-7,14-16,20,24H,8-11,13,17H2,1-3H3,(H,38,39)(H2,40,41,42,43,44,46)
• InChIKey: IELMDWZVQKKLOS-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 134.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', '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 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123093) is 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)/C(=N\CC#N)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is IELMDWZVQKKLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N9O/c1-28(2,3)20-8-10-24(11-9-20)45(17-18-4-6-19(7-5-18)25(46)40-26-41-43-44-42-26)27(38-13-12-37)39-23-15-21(29(31,32)33)14-22(16-23)30(34,35)36/h4-7,14-16,20,24H,8-11,13,17H2,1-3H3,(H,38,39)(H2,40,41,42,43,44,46).

What are the key properties of 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 649.64 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).