[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone

C38H35ClFN7O3 — CID 6483249

About [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone

[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 6483249) has the molecular formula C38H35ClFN7O3 and a molecular weight of 692.20 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 6483249
• Molecular Formula: C38H35ClFN7O3
• Molecular Weight: 692.20 g/mol
• Exact Mass: 691.25
• IUPAC Name: [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone
• SMILES: O=C(c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)N1CCOCC1
• InChI: InChI=1S/C38H35ClFN7O3/c39-32-21-25(9-14-33(32)40)31-13-8-27(38(48)46-16-18-49-19-17-46)20-28(31)23-50-30-11-6-24(7-12-30)37-41-34-22-26(36-42-44-45-43-36)10-15-35(34)47(37)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,42,43,44,45)
• InChIKey: IZHNLFWDQIYJJM-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.20
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone (CID 6483249) is [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)N1CCOCC1.

What is the InChIKey of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone?

The InChIKey is IZHNLFWDQIYJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN7O3/c39-32-21-25(9-14-33(32)40)31-13-8-27(38(48)46-16-18-49-19-17-46)20-28(31)23-50-30-11-6-24(7-12-30)37-41-34-22-26(36-42-44-45-43-36)10-15-35(34)47(37)29-4-2-1-3-5-29/h6-15,20-22,29H,1-5,16-19,23H2,(H,42,43,44,45).

What are the key properties of [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone?

[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 692.20 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 6483249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).