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

C32H29F6N9O — CID 59123124

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

4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123124) has the molecular formula C32H29F6N9O and a molecular weight of 669.63 g/mol. Its IUPAC name is 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 59123124
• Molecular Formula: C32H29F6N9O
• Molecular Weight: 669.63 g/mol
• Exact Mass: 669.24
• IUPAC Name: 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: N#CC/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C32H29F6N9O/c33-31(34,35)24-16-25(32(36,37)38)18-26(17-24)41-30(40-15-14-39)47(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)28(48)42-29-43-45-46-44-29/h6-13,16-18,21H,1-5,15,19H2,(H,40,41)(H2,42,43,44,45,46,48)
• InChIKey: IUGBRZDPZBYQTK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 134.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.63
LogP ≤ 5	7.54
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-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123124) is 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

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

The canonical SMILES for 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is N#CC/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1.

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

The InChIKey is IUGBRZDPZBYQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N9O/c33-31(34,35)24-16-25(32(36,37)38)18-26(17-24)41-30(40-15-14-39)47(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)28(48)42-29-43-45-46-44-29/h6-13,16-18,21H,1-5,15,19H2,(H,40,41)(H2,42,43,44,45,46,48).

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

4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 669.63 g/mol, XLogP of 7.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).