N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide

C37H34ClFN8O3 — CID 6483232

About N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide

N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide (PubChem CID 6483232) has the molecular formula C37H34ClFN8O3 and a molecular weight of 693.18 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
• PubChem CID: 6483232
• Molecular Formula: C37H34ClFN8O3
• Molecular Weight: 693.18 g/mol
• Exact Mass: 692.24
• IUPAC Name: N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
• SMILES: NC(=O)CCNC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C37H34ClFN8O3/c38-30-19-23(9-14-31(30)39)29-13-8-25(37(49)41-17-16-34(40)48)18-26(29)21-50-28-11-6-22(7-12-28)36-42-32-20-24(35-43-45-46-44-35)10-15-33(32)47(36)27-4-2-1-3-5-27/h6-15,18-20,27H,1-5,16-17,21H2,(H2,40,48)(H,41,49)(H,43,44,45,46)
• InChIKey: SJYHZXMEOHYBDI-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 153.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.18
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide?

The IUPAC name of N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide (CID 6483232) is N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide.

What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide?

The canonical SMILES for N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide is NC(=O)CCNC(=O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

What is the InChIKey of N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide?

The InChIKey is SJYHZXMEOHYBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClFN8O3/c38-30-19-23(9-14-31(30)39)29-13-8-25(37(49)41-17-16-34(40)48)18-26(29)21-50-28-11-6-22(7-12-28)36-42-32-20-24(35-43-45-46-44-35)10-15-33(32)47(36)27-4-2-1-3-5-27/h6-15,18-20,27H,1-5,16-17,21H2,(H2,40,48)(H,41,49)(H,43,44,45,46).

What are the key properties of N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide?

N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide has a molecular weight of 693.18 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-oxopropyl)-4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide is sourced from PubChem (CID 6483232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).