1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one

C22H24F3N3O3 — CID 126582741

IUPAC1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
SMILESCc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyKPWWFNXRLAAREN-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.14
Rot. Bonds5

About 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one

1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one (PubChem CID 126582741) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
PubChem CID126582741
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
SMILESCc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyKPWWFNXRLAAREN-UHFFFAOYSA-N
XLogP4.14
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884
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
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
5-[3-[(2S)-1-ethoxypropan-2-yl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 126582733
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
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 158770711
6-bromo-2-cyclopropyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole;tert-butyl N-[5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
CID 158713016
5-[2-cyclopropyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethyl-2H-pyridin-2-ol
CID 166736356

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one (CID 126582741) is 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one is Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
The InChIKey is KPWWFNXRLAAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one has a molecular weight of 435.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one is sourced from PubChem (CID 126582741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).