5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

C23H27F2N3O2 — CID 135306899

IUPAC5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCOC(C)Cn1c(C2CC(F)(F)C2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21
InChIInChI=1S/C23H27F2N3O2/c1-5-30-15(3)12-28-20-9-16(17-8-14(2)22(29)27(4)13-17)6-7-19(20)26-21(28)18-10-23(24,25)11-18/h6-9,13,15,18H,5,10-12H2,1-4H3
InChIKeyJTIRTGYBXDFTBK-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.65
Rot. Bonds6

About 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (PubChem CID 135306899) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
PubChem CID135306899
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCOC(C)Cn1c(C2CC(F)(F)C2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21
InChIInChI=1S/C23H27F2N3O2/c1-5-30-15(3)12-28-20-9-16(17-8-14(2)22(29)27(4)13-17)6-7-19(20)26-21(28)18-10-23(24,25)11-18/h6-9,13,15,18H,5,10-12H2,1-4H3
InChIKeyJTIRTGYBXDFTBK-UHFFFAOYSA-N
XLogP4.65
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884
5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 158770711
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582741
5-[2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;5-[2-(4,4-difluorocyclohexyl)-3-(2-methoxyethyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;1,3-dimethyl-5-[2-(oxan-3-ylmethyl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one;1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one;5-[3-[(2S)-2-ethoxypropyl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;5-[3-(2-methoxyethyl)-2-(oxan-3-ylmethyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 159714615
1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582821
5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 154976939
5-[3-[(2S)-1-ethoxypropan-2-yl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 126582733
6-bromo-2-(oxan-4-yl)-1-[2-(trifluoromethoxy)ethyl]benzimidazole;1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 159329509
5-(2-cyclopropyl-3-propylbenzimidazol-5-yl)-3-ethyl-1-methylpyridin-2-one
CID 126572539
tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate
CID 176893476
tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate
CID 176893483

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (CID 135306899) is 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is CCOC(C)Cn1c(C2CC(F)(F)C2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21.
What is the InChIKey of 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is JTIRTGYBXDFTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-5-30-15(3)12-28-20-9-16(17-8-14(2)22(29)27(4)13-17)6-7-19(20)26-21(28)18-10-23(24,25)11-18/h6-9,13,15,18H,5,10-12H2,1-4H3.
What are the key properties of 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 415.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 135306899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).