3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile

C24H29F2N3O2 — CID 139518476

IUPAC3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C2CC2)ccc2nc(CCCCC(=O)CC(O)(CF)CF)n(C3CCC3)c12
InChIInChI=1S/C24H29F2N3O2/c25-14-24(31,15-26)12-18(30)6-1-2-7-22-28-21-11-10-19(16-8-9-16)20(13-27)23(21)29(22)17-4-3-5-17/h10-11,16-17,31H,1-9,12,14-15H2
InChIKeyZBEUSZSXYOXNHR-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.85
Rot. Bonds11

About 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile

3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile (PubChem CID 139518476) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile
PubChem CID139518476
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile
SMILESN#Cc1c(C2CC2)ccc2nc(CCCCC(=O)CC(O)(CF)CF)n(C3CCC3)c12
InChIInChI=1S/C24H29F2N3O2/c25-14-24(31,15-26)12-18(30)6-1-2-7-22-28-21-11-10-19(16-8-9-16)20(13-27)23(21)29(22)17-4-3-5-17/h10-11,16-17,31H,1-9,12,14-15H2
InChIKeyZBEUSZSXYOXNHR-UHFFFAOYSA-N
XLogP4.85
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile?
The IUPAC name of 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile (CID 139518476) is 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile is N#Cc1c(C2CC2)ccc2nc(CCCCC(=O)CC(O)(CF)CF)n(C3CCC3)c12.
What is the InChIKey of 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile?
The InChIKey is ZBEUSZSXYOXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c25-14-24(31,15-26)12-18(30)6-1-2-7-22-28-21-11-10-19(16-8-9-16)20(13-27)23(21)29(22)17-4-3-5-17/h10-11,16-17,31H,1-9,12,14-15H2.
What are the key properties of 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile?
3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile has a molecular weight of 429.51 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 139518476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).