N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide

C22H22F2N4O2 — CID 139487099

IUPACN-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
SMILESCC(O)(CC(=O)Nc1nc2c(F)cc(C#N)cc2n1C(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H22F2N4O2/c1-21(2,3)28-17-10-13(12-25)9-16(24)19(17)27-20(28)26-18(29)11-22(4,30)14-7-5-6-8-15(14)23/h5-10,30H,11H2,1-4H3,(H,26,27,29)
InChIKeyGDTUNALBEWPVQZ-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.18
Rot. Bonds4

About N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide

N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide (PubChem CID 139487099) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound NameN-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
PubChem CID139487099
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC NameN-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
SMILESCC(O)(CC(=O)Nc1nc2c(F)cc(C#N)cc2n1C(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H22F2N4O2/c1-21(2,3)28-17-10-13(12-25)9-16(24)19(17)27-20(28)26-18(29)11-22(4,30)14-7-5-6-8-15(14)23/h5-10,30H,11H2,1-4H3,(H,26,27,29)
InChIKeyGDTUNALBEWPVQZ-UHFFFAOYSA-N
XLogP4.18
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 139487243
(3S)-N-[6-cyano-1-cyclobutyl-4-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 129075729
N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide;N-(1-tert-butyl-4,7-difluoro-6-isocyanobenzimidazol-2-yl)-3,3-dimethylbutanamide;N-(5-chloro-6-cyano-1-cyclobutylbenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide;N-(6-cyano-1-cyclobutyl-7-fluorobenzimidazol-2-yl)-5,5-difluoro-3,3-dimethylhexanamide;N-[6-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 162182957
(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
CID 129075695
N'-(6-chloro-4-cyano-2-pyridinyl)-3-hydroxy-3-phenylbutanehydrazide
CID 110026388
N-(1-tert-butyl-6-cyano-7-fluorobenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 139487142
N-(1-tert-butyl-6,7-difluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129064863
N-[7-cyano-5-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 139487111
(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane
CID 158425795
(3R)-N-(6-cyano-1-cyclobutyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075879
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

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide (CID 139487099) is N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide is CC(O)(CC(=O)Nc1nc2c(F)cc(C#N)cc2n1C(C)(C)C)c1ccccc1F.
What is the InChIKey of N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is GDTUNALBEWPVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-21(2,3)28-17-10-13(12-25)9-16(24)19(17)27-20(28)26-18(29)11-22(4,30)14-7-5-6-8-15(14)23/h5-10,30H,11H2,1-4H3,(H,26,27,29).
What are the key properties of N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide?
N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 412.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 139487099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).