7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile

C23H27F4N3O — CID 139518467

IUPAC7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
SMILESCC(C(=O)CCCc1nc2c(F)cc(C#N)cc2n1C1(C)CCC1)C(C)(C)C(F)(F)F
InChIInChI=1S/C23H27F4N3O/c1-14(21(2,3)23(25,26)27)18(31)7-5-8-19-29-20-16(24)11-15(13-28)12-17(20)30(19)22(4)9-6-10-22/h11-12,14H,5-10H2,1-4H3
InChIKeyLZRHOOOZYSHILZ-UHFFFAOYSA-N
MW437.48 g/mol
LogP6.06
Rot. Bonds7

About 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile

7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile (PubChem CID 139518467) has the molecular formula C23H27F4N3O and a molecular weight of 437.48 g/mol. Its IUPAC name is 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
PubChem CID139518467
Molecular FormulaC23H27F4N3O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
SMILESCC(C(=O)CCCc1nc2c(F)cc(C#N)cc2n1C1(C)CCC1)C(C)(C)C(F)(F)F
InChIInChI=1S/C23H27F4N3O/c1-14(21(2,3)23(25,26)27)18(31)7-5-8-19-29-20-16(24)11-15(13-28)12-17(20)30(19)22(4)9-6-10-22/h11-12,14H,5-10H2,1-4H3
InChIKeyLZRHOOOZYSHILZ-UHFFFAOYSA-N
XLogP6.06
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile with MolForge

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Related Compounds

7-(difluoromethoxy)-2-[(6R)-6-hydroxy-4-oxo-6-phenylheptyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
CID 153345979
2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
CID 139518213
2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one
CID 139518573
(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one
CID 139518308
(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 139487243
6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one
CID 153345980
(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
CID 129075695
N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4-fluoro-3-hydroxy-3-phenylbutanamide
CID 129075721
3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
CID 153345418
N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 139487099
4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide
CID 158483830
2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
CID 104715834

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
The IUPAC name of 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile (CID 139518467) is 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile is CC(C(=O)CCCc1nc2c(F)cc(C#N)cc2n1C1(C)CCC1)C(C)(C)C(F)(F)F.
What is the InChIKey of 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
The InChIKey is LZRHOOOZYSHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O/c1-14(21(2,3)23(25,26)27)18(31)7-5-8-19-29-20-16(24)11-15(13-28)12-17(20)30(19)22(4)9-6-10-22/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile?
7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile has a molecular weight of 437.48 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 139518467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).