5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one

C22H16F5N3O2 — CID 72699565

IUPAC5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc(CC(F)(F)F)n(Cc4ccccc4OC(F)F)c3c2)c[nH]1
InChIInChI=1S/C22H16F5N3O2/c23-21(24)32-18-4-2-1-3-15(18)12-30-17-9-13(14-6-8-20(31)28-11-14)5-7-16(17)29-19(30)10-22(25,26)27/h1-9,11,21H,10,12H2,(H,28,31)
InChIKeyNMZQDUHXUJEKBH-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.15
Rot. Bonds6

About 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one

5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one (PubChem CID 72699565) has the molecular formula C22H16F5N3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one
PubChem CID72699565
Molecular FormulaC22H16F5N3O2
Molecular Weight449.38 g/mol
Exact Mass449.12
IUPAC Name5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one
SMILESO=c1ccc(-c2ccc3nc(CC(F)(F)F)n(Cc4ccccc4OC(F)F)c3c2)c[nH]1
InChIInChI=1S/C22H16F5N3O2/c23-21(24)32-18-4-2-1-3-15(18)12-30-17-9-13(14-6-8-20(31)28-11-14)5-7-16(17)29-19(30)10-22(25,26)27/h1-9,11,21H,10,12H2,(H,28,31)
InChIKeyNMZQDUHXUJEKBH-UHFFFAOYSA-N
XLogP5.15
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(ethoxymethyl)benzimidazol-5-yl]-1H-pyridin-2-one
CID 72699393
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one
CID 118108504
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]-1H-pyridin-2-one
CID 72699395
6-(6-chloro-3-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(methoxymethyl)benzimidazole
CID 118108486
5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-(hydroxymethyl)imidazo[4,5-c]pyridin-6-yl]-1H-pyrimidin-2-one
CID 129186896
5-[4-amino-3-[[2-(difluoromethoxy)phenyl]methylamino]phenyl]-1H-pyridin-2-one
CID 118108616
[1-[[2-(difluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]methanol
CID 151496548
2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
CID 118108581
4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-4-methyl-2-pyridinyl]-1,4-thiazinane 1-oxide
CID 118108478
6-(2-cyclobutyl-4-methylpyrimidin-5-yl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazole
CID 118108463
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylbenzimidazole
CID 118108433
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[(6-methoxy-2-pyridinyl)methyl]-2-methylbenzimidazole
CID 118108489

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one (CID 72699565) is 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one is O=c1ccc(-c2ccc3nc(CC(F)(F)F)n(Cc4ccccc4OC(F)F)c3c2)c[nH]1.
What is the InChIKey of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one?
The InChIKey is NMZQDUHXUJEKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O2/c23-21(24)32-18-4-2-1-3-15(18)12-30-17-9-13(14-6-8-20(31)28-11-14)5-7-16(17)29-19(30)10-22(25,26)27/h1-9,11,21H,10,12H2,(H,28,31).
What are the key properties of 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one?
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one has a molecular weight of 449.38 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 72699565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).