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

C37H40BrF6N5O5 — CID 159329509

IUPAC6-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
SMILESCc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.FC(F)(F)OCCn1c(C2CCOCC2)nc2ccc(Br)cc21
InChIInChI=1S/C22H24F3N3O3.C15H16BrF3N2O2/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;16-11-1-2-12-13(9-11)21(5-8-23-15(17,18)19)14(20-12)10-3-6-22-7-4-10/h3-4,11-13,15H,5-10H2,1-2H3;1-2,9-10H,3-8H2
InChIKeyLEUJWFDCWHJDEV-UHFFFAOYSA-N
MW828.65 g/mol
LogP8.37
Rot. Bonds9

About 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

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 (PubChem CID 159329509) has the molecular formula C37H40BrF6N5O5 and a molecular weight of 828.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159329509
Molecular FormulaC37H40BrF6N5O5
Molecular Weight828.65 g/mol
Exact Mass827.21
IUPAC Name6-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
SMILESCc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.FC(F)(F)OCCn1c(C2CCOCC2)nc2ccc(Br)cc21
InChIInChI=1S/C22H24F3N3O3.C15H16BrF3N2O2/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;16-11-1-2-12-13(9-11)21(5-8-23-15(17,18)19)14(20-12)10-3-6-22-7-4-10/h3-4,11-13,15H,5-10H2,1-2H3;1-2,9-10H,3-8H2
InChIKeyLEUJWFDCWHJDEV-UHFFFAOYSA-N
XLogP8.37
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.65
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.FC(F)(F)OCCn1c(C2CCOCC2)nc2ccc(Br)cc21.
What is the InChIKey of 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?
The InChIKey is LEUJWFDCWHJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3.C15H16BrF3N2O2/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;16-11-1-2-12-13(9-11)21(5-8-23-15(17,18)19)14(20-12)10-3-6-22-7-4-10/h3-4,11-13,15H,5-10H2,1-2H3;1-2,9-10H,3-8H2.
What are the key properties of 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?
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 has a molecular weight of 828.65 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159329509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).