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

C38H35ClFN7O2 — CID 6483250

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

[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 6483250) has the molecular formula C38H35ClFN7O2 and a molecular weight of 676.20 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]-pyrrolidin-1-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]-pyrrolidin-1-ylmethanone
• PubChem CID: 6483250
• Molecular Formula: C38H35ClFN7O2
• Molecular Weight: 676.20 g/mol
• Exact Mass: 675.25
• IUPAC Name: [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)N1CCCC1
• InChI: InChI=1S/C38H35ClFN7O2/c39-32-21-25(11-16-33(32)40)31-15-10-27(38(48)46-18-4-5-19-46)20-28(31)23-49-30-13-8-24(9-14-30)37-41-34-22-26(36-42-44-45-43-36)12-17-35(34)47(37)29-6-2-1-3-7-29/h8-17,20-22,29H,1-7,18-19,23H2,(H,42,43,44,45)
• InChIKey: QLCMRPNCKMTDLK-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.20
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-pyrrolidin-1-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]-pyrrolidin-1-ylmethanone (CID 6483250) is [4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-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]-pyrrolidin-1-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]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1)N1CCCC1.

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]-pyrrolidin-1-ylmethanone?

The InChIKey is QLCMRPNCKMTDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN7O2/c39-32-21-25(11-16-33(32)40)31-15-10-27(38(48)46-18-4-5-19-46)20-28(31)23-49-30-13-8-24(9-14-30)37-41-34-22-26(36-42-44-45-43-36)12-17-35(34)47(37)29-6-2-1-3-7-29/h8-17,20-22,29H,1-7,18-19,23H2,(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]-pyrrolidin-1-ylmethanone?

[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 676.20 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 6483250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).