3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile

C49H54F7N5O5 — CID 139518347

IUPAC3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
SMILESCC(CC(=O)CCCCc1nc2ccc(OC(F)F)cc2n1C1CCC1)(OC1CC(C)(n2c(CCCC(=O)CC(C)(C)C(F)(F)F)nc3c(OC(F)F)cc(C#N)cc32)C1)c1ccccc1
InChIInChI=1S/C49H54F7N5O5/c1-46(2,49(54,55)56)25-33(62)17-11-19-42-59-43-39(22-30(29-57)23-40(43)65-45(52)53)61(42)47(3)27-36(28-47)66-48(4,31-12-6-5-7-13-31)26-34(63)16-8-9-18-41-58-37-21-20-35(64-44(50)51)24-38(37)60(41)32-14-10-15-32/h5-7,12-13,20-24,32,36,44-45H,8-11,14-19,25-28H2,1-4H3
InChIKeyWTJLHLDYTBCJHF-UHFFFAOYSA-N
MW925.99 g/mol
LogP12.24
Rot. Bonds22

About 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile

3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile (PubChem CID 139518347) has the molecular formula C49H54F7N5O5 and a molecular weight of 925.99 g/mol. Its IUPAC name is 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
PubChem CID139518347
Molecular FormulaC49H54F7N5O5
Molecular Weight925.99 g/mol
Exact Mass925.40
IUPAC Name3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
SMILESCC(CC(=O)CCCCc1nc2ccc(OC(F)F)cc2n1C1CCC1)(OC1CC(C)(n2c(CCCC(=O)CC(C)(C)C(F)(F)F)nc3c(OC(F)F)cc(C#N)cc32)C1)c1ccccc1
InChIInChI=1S/C49H54F7N5O5/c1-46(2,49(54,55)56)25-33(62)17-11-19-42-59-43-39(22-30(29-57)23-40(43)65-45(52)53)61(42)47(3)27-36(28-47)66-48(4,31-12-6-5-7-13-31)26-34(63)16-8-9-18-41-58-37-21-20-35(64-44(50)51)24-38(37)60(41)32-14-10-15-32/h5-7,12-13,20-24,32,36,44-45H,8-11,14-19,25-28H2,1-4H3
InChIKeyWTJLHLDYTBCJHF-UHFFFAOYSA-N
XLogP12.24
TPSA121.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.99
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile (CID 139518347) is 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile is CC(CC(=O)CCCCc1nc2ccc(OC(F)F)cc2n1C1CCC1)(OC1CC(C)(n2c(CCCC(=O)CC(C)(C)C(F)(F)F)nc3c(OC(F)F)cc(C#N)cc32)C1)c1ccccc1.
What is the InChIKey of 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
The InChIKey is WTJLHLDYTBCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F7N5O5/c1-46(2,49(54,55)56)25-33(62)17-11-19-42-59-43-39(22-30(29-57)23-40(43)65-45(52)53)61(42)47(3)27-36(28-47)66-48(4,31-12-6-5-7-13-31)26-34(63)16-8-9-18-41-58-37-21-20-35(64-44(50)51)24-38(37)60(41)32-14-10-15-32/h5-7,12-13,20-24,32,36,44-45H,8-11,14-19,25-28H2,1-4H3.
What are the key properties of 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile has a molecular weight of 925.99 g/mol, XLogP of 12.24, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-[1-cyclobutyl-6-(difluoromethoxy)benzimidazol-2-yl]-4-oxo-2-phenyloctan-2-yl]oxy-1-methylcyclobutyl]-7-(difluoromethoxy)-2-(7,7,7-trifluoro-6,6-dimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 139518347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).