N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide

C20H28FN3O2 — CID 129064807

IUPACN-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2cc(F)c(C(C)(C)O)cc2n1C1CCC1
InChIInChI=1S/C20H28FN3O2/c1-19(2,3)11-17(25)23-18-22-15-10-14(21)13(20(4,5)26)9-16(15)24(18)12-7-6-8-12/h9-10,12,26H,6-8,11H2,1-5H3,(H,22,23,25)
InChIKeyVAAJRNNIMCEVAW-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.50
Rot. Bonds4

About N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide

N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 129064807) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
PubChem CID129064807
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC NameN-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1nc2cc(F)c(C(C)(C)O)cc2n1C1CCC1
InChIInChI=1S/C20H28FN3O2/c1-19(2,3)11-17(25)23-18-22-15-10-14(21)13(20(4,5)26)9-16(15)24(18)12-7-6-8-12/h9-10,12,26H,6-8,11H2,1-5H3,(H,22,23,25)
InChIKeyVAAJRNNIMCEVAW-UHFFFAOYSA-N
XLogP4.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]methyl]acetamide
CID 118519225
3-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-N-methylpropanamide
CID 118519260
1-[3-Ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]cyclobutan-1-ol
CID 126726363
US10414734, Example 2-14
CID 135221584
2-[[2-(4-Fluorophenyl)acetyl]amino]-3-propylbenzimidazole-5-carboxylic acid
CID 172445492
N-(2,5-difluorophenyl)-N-[[5-(hydroxymethyl)-1-propylbenzimidazol-2-yl]methyl]butanamide
CID 22270279
4-(2,5-difluorophenyl)-N-[[5-(hydroxymethyl)-1-propylbenzimidazol-2-yl]methyl]butanamide
CID 57265337
N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide
CID 59541895
N-[1-(4-acetylcyclohexyl)-6-(hydroxymethyl)benzimidazol-2-yl]-3-fluorobenzamide
CID 66728845
2-[2-[[4-(2-Fluorophenyl)piperidin-1-yl]methyl]-1-methylbenzimidazol-5-yl]propan-2-ol
CID 69162804
N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide
CID 90848076
Ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate
CID 118938194

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 129064807) is N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nc2cc(F)c(C(C)(C)O)cc2n1C1CCC1.
What is the InChIKey of N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is VAAJRNNIMCEVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-19(2,3)11-17(25)23-18-22-15-10-14(21)13(20(4,5)26)9-16(15)24(18)12-7-6-8-12/h9-10,12,26H,6-8,11H2,1-5H3,(H,22,23,25).
What are the key properties of N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide?
N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 361.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 129064807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).