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

C21H22F3N3O3 — CID 126582821

IUPAC1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
SMILESCc1cc(-c2ccc3nc(C4CCOC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C21H22F3N3O3/c1-13-9-16(11-26(2)20(13)28)14-3-4-17-18(10-14)27(6-8-30-21(22,23)24)19(25-17)15-5-7-29-12-15/h3-4,9-11,15H,5-8,12H2,1-2H3
InChIKeyJKERUFAPJZINOV-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.75
Rot. Bonds5

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

1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one (PubChem CID 126582821) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
PubChem CID126582821
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
SMILESCc1cc(-c2ccc3nc(C4CCOC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C21H22F3N3O3/c1-13-9-16(11-26(2)20(13)28)14-3-4-17-18(10-14)27(6-8-30-21(22,23)24)19(25-17)15-5-7-29-12-15/h3-4,9-11,15H,5-8,12H2,1-2H3
InChIKeyJKERUFAPJZINOV-UHFFFAOYSA-N
XLogP3.75
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one (CID 126582821) is 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one is Cc1cc(-c2ccc3nc(C4CCOC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
The InChIKey is JKERUFAPJZINOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-13-9-16(11-26(2)20(13)28)14-3-4-17-18(10-14)27(6-8-30-21(22,23)24)19(25-17)15-5-7-29-12-15/h3-4,9-11,15H,5-8,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one?
1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one has a molecular weight of 421.42 g/mol, XLogP of 3.75, 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-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one is sourced from PubChem (CID 126582821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).