7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile

C27H29F2N3O3 — CID 153345979

IUPAC7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
SMILESCC1(n2c(CCCC(=O)C[C@@](C)(O)c3ccccc3)nc3c(OC(F)F)cc(C#N)cc32)CCC1
InChIInChI=1S/C27H29F2N3O3/c1-26(12-7-13-26)32-21-14-18(17-30)15-22(35-25(28)29)24(21)31-23(32)11-6-10-20(33)16-27(2,34)19-8-4-3-5-9-19/h3-5,8-9,14-15,25,34H,6-7,10-13,16H2,1-2H3/t27-/m1/s1
InChIKeyILYNCKCIRGPOMW-HHHXNRCGSA-N
MW481.54 g/mol
LogP5.60
Rot. Bonds10

About 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile

7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile (PubChem CID 153345979) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
PubChem CID153345979
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
SMILESCC1(n2c(CCCC(=O)C[C@@](C)(O)c3ccccc3)nc3c(OC(F)F)cc(C#N)cc32)CCC1
InChIInChI=1S/C27H29F2N3O3/c1-26(12-7-13-26)32-21-14-18(17-30)15-22(35-25(28)29)24(21)31-23(32)11-6-10-20(33)16-27(2,34)19-8-4-3-5-9-19/h3-5,8-9,14-15,25,34H,6-7,10-13,16H2,1-2H3/t27-/m1/s1
InChIKeyILYNCKCIRGPOMW-HHHXNRCGSA-N
XLogP5.60
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
The IUPAC name of 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile (CID 153345979) is 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile is CC1(n2c(CCCC(=O)C[C@@](C)(O)c3ccccc3)nc3c(OC(F)F)cc(C#N)cc32)CCC1.
What is the InChIKey of 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
The InChIKey is ILYNCKCIRGPOMW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-26(12-7-13-26)32-21-14-18(17-30)15-22(35-25(28)29)24(21)31-23(32)11-6-10-20(33)16-27(2,34)19-8-4-3-5-9-19/h3-5,8-9,14-15,25,34H,6-7,10-13,16H2,1-2H3/t27-/m1/s1.
What are the key properties of 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile has a molecular weight of 481.54 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 153345979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).