(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide

C20H28FN3O2 — CID 129064814

IUPAC(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide
SMILESCC(C)[C@H](C)C(=O)Nc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1
InChIInChI=1S/C20H28FN3O2/c1-11(2)12(3)18(25)23-19-22-17-15(21)9-13(20(4,5)26)10-16(17)24(19)14-7-6-8-14/h9-12,14,26H,6-8H2,1-5H3,(H,22,23,25)/t12-/m0/s1
InChIKeyPULXQMWNOSZVSH-LBPRGKRZSA-N
MW361.46 g/mol
LogP4.36
Rot. Bonds5

About (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide

(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide (PubChem CID 129064814) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide
PubChem CID129064814
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide
SMILESCC(C)[C@H](C)C(=O)Nc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1
InChIInChI=1S/C20H28FN3O2/c1-11(2)12(3)18(25)23-19-22-17-15(21)9-13(20(4,5)26)10-16(17)24(19)14-7-6-8-14/h9-12,14,26H,6-8H2,1-5H3,(H,22,23,25)/t12-/m0/s1
InChIKeyPULXQMWNOSZVSH-LBPRGKRZSA-N
XLogP4.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide with MolForge

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Related Compounds

N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10114595
US11141403, Example 14
CID 154623599
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
2-[3-Ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]acetamide
CID 126726535
N-((1s,4s)-4-(1H-benzo[d]imidazol-5-yl)-4-hydroxycyclohexyl)-3-phenylpropanamide
CID 44433725
1-[3-Ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]cyclobutan-1-ol
CID 126726363
US11141403, Example 1
CID 129250645
US10414734, Example 2-14
CID 135221584
US10414734, Example 2-16
CID 135221588
(2-amino-1-ethyl-1H-1,3-benzodiazol-5-yl)methanol
CID 71757738
2-[[2-(4-Fluorophenyl)acetyl]amino]-3-propylbenzimidazole-5-carboxylic acid
CID 172445492

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide (CID 129064814) is (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide is CC(C)[C@H](C)C(=O)Nc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1.
What is the InChIKey of (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide?
The InChIKey is PULXQMWNOSZVSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-11(2)12(3)18(25)23-19-22-17-15(21)9-13(20(4,5)26)10-16(17)24(19)14-7-6-8-14/h9-12,14,26H,6-8H2,1-5H3,(H,22,23,25)/t12-/m0/s1.
What are the key properties of (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide?
(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide has a molecular weight of 361.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide is sourced from PubChem (CID 129064814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).