N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide

C21H29F2N3O2 — CID 139487211

IUPACN-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide
SMILESCC(C(=O)Nc1nc2ccc(C(C)(C)O)cc2n1C1CC(F)(F)C1)C(C)(C)C
InChIInChI=1S/C21H29F2N3O2/c1-12(19(2,3)4)17(27)25-18-24-15-8-7-13(20(5,6)28)9-16(15)26(18)14-10-21(22,23)11-14/h7-9,12,14,28H,10-11H2,1-6H3,(H,24,25,27)
InChIKeyYAJSOQSAECSBSG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.85
Rot. Bonds4

About N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide

N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide (PubChem CID 139487211) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide
PubChem CID139487211
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC NameN-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide
SMILESCC(C(=O)Nc1nc2ccc(C(C)(C)O)cc2n1C1CC(F)(F)C1)C(C)(C)C
InChIInChI=1S/C21H29F2N3O2/c1-12(19(2,3)4)17(27)25-18-24-15-8-7-13(20(5,6)28)9-16(15)26(18)14-10-21(22,23)11-14/h7-9,12,14,28H,10-11H2,1-6H3,(H,24,25,27)
InChIKeyYAJSOQSAECSBSG-UHFFFAOYSA-N
XLogP4.85
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-bicyclo[1.1.1]pentanyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide
CID 139487162
(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3,3-trifluoro-2-methylpropanamide
CID 134560811
2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one
CID 153345860
N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide
CID 118938286
(2S)-N-(1-cyclobutyl-6-ethynylbenzimidazol-2-yl)-2,3,3-trimethylbutanamide
CID 139303961
N-[1-(cyclobutadienyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 118938318
(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 118938264
N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2-[(2S)-6,6-dimethyloxan-2-yl]acetamide
CID 118938346
(2S)-N-(6-chloro-1-cyclobutylbenzimidazol-2-yl)-2-(3-fluoro-3-methylcyclobutyl)propanamide
CID 159583952
2-(1-bicyclo[1.1.1]pentanyl)-N-[6-(2-hydroxypropan-2-yl)-1-(1-methylcyclobutyl)benzimidazol-2-yl]acetamide
CID 139487167
2-[3-(1-bicyclo[1.1.0]butanyl)-2-methylbenzimidazol-5-yl]propan-2-ol
CID 153346157
2-[3-(1-bicyclo[1.1.1]pentanyl)-2-methylbenzimidazol-5-yl]propan-2-ol
CID 139518237

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide?
The IUPAC name of N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide (CID 139487211) is N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide.
What is the SMILES notation for N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide?
The canonical SMILES for N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide is CC(C(=O)Nc1nc2ccc(C(C)(C)O)cc2n1C1CC(F)(F)C1)C(C)(C)C.
What is the InChIKey of N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide?
The InChIKey is YAJSOQSAECSBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-12(19(2,3)4)17(27)25-18-24-15-8-7-13(20(5,6)28)9-16(15)26(18)14-10-21(22,23)11-14/h7-9,12,14,28H,10-11H2,1-6H3,(H,24,25,27).
What are the key properties of N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide?
N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide has a molecular weight of 393.48 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-difluorocyclobutyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3,3-trimethylbutanamide is sourced from PubChem (CID 139487211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).