N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

C22H28F3N3O2 — CID 139487083

IUPACN-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(C3(O)CCC3)c(C(F)(F)F)c2n1C1CCC1
InChIInChI=1S/C22H28F3N3O2/c1-20(2,3)12-16(29)27-19-26-15-9-8-14(21(30)10-5-11-21)17(22(23,24)25)18(15)28(19)13-6-4-7-13/h8-9,13,30H,4-7,10-12H2,1-3H3,(H,26,27,29)
InChIKeyCORUEMCMEZQFNJ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.53
Rot. Bonds4

About N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide

N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 139487083) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
PubChem CID139487083
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC NameN-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2ccc(C3(O)CCC3)c(C(F)(F)F)c2n1C1CCC1
InChIInChI=1S/C22H28F3N3O2/c1-20(2,3)12-16(29)27-19-26-15-9-8-14(21(30)10-5-11-21)17(22(23,24)25)18(15)28(19)13-6-4-7-13/h8-9,13,30H,4-7,10-12H2,1-3H3,(H,26,27,29)
InChIKeyCORUEMCMEZQFNJ-UHFFFAOYSA-N
XLogP5.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 153432469
N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118941483
N-(5-amino-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;methane;hydrochloride
CID 160628655
[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)imidazo[4,5-b]pyridin-5-yl]carbamic acid
CID 118692468
N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 90448058
N-(1-cyclobutyl-7-fluoro-6-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129075871
N-[1-cyclobutyl-6-(3-fluorooxetan-3-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487147
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285
CID 158843859
CID 158843859
(3R)-N-(6-cyano-1-cyclobutyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075879
N-(3-cyclobutyl-5-pyridin-3-ylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 118692456
N-[5-cyano-3-[3-[4-[(5-cyano-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)amino]-2-methyl-4-oxobutyl]cyclobutyl]imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
CID 137392845

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 139487083) is N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2ccc(C3(O)CCC3)c(C(F)(F)F)c2n1C1CCC1.
What is the InChIKey of N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is CORUEMCMEZQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-20(2,3)12-16(29)27-19-26-15-9-8-14(21(30)10-5-11-21)17(22(23,24)25)18(15)28(19)13-6-4-7-13/h8-9,13,30H,4-7,10-12H2,1-3H3,(H,26,27,29).
What are the key properties of N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 423.48 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 139487083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).