1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate

C33H30F4N6O6 — CID 139726001

About 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate (PubChem CID 139726001) has the molecular formula C33H30F4N6O6 and a molecular weight of 682.63 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate
• PubChem CID: 139726001
• Molecular Formula: C33H30F4N6O6
• Molecular Weight: 682.63 g/mol
• Exact Mass: 682.22
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate
• SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)c(F)c3)c12
• InChI: InChI=1S/C33H30F4N6O6/c1-19(48-32(45)49-21-8-3-2-4-9-21)47-30(44)25-12-7-13-27-28(25)43(31(38-27)46-18-33(35,36)37)17-20-14-15-23(26(34)16-20)22-10-5-6-11-24(22)29-39-41-42-40-29/h5-7,10-16,19,21H,2-4,8-9,17-18H2,1H3,(H,39,40,41,42)
• InChIKey: OMKVYWKNOWWBQC-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate (CID 139726001) is 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)c(F)c3)c12.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate?

The InChIKey is OMKVYWKNOWWBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N6O6/c1-19(48-32(45)49-21-8-3-2-4-9-21)47-30(44)25-12-7-13-27-28(25)43(31(38-27)46-18-33(35,36)37)17-20-14-15-23(26(34)16-20)22-10-5-6-11-24(22)29-39-41-42-40-29/h5-7,10-16,19,21H,2-4,8-9,17-18H2,1H3,(H,39,40,41,42).

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate?

1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate has a molecular weight of 682.63 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)benzimidazole-4-carboxylate is sourced from PubChem (CID 139726001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).