1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one

C25H26F4N2O5S — CID 164964087

IUPAC1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
SMILESCC(F)(F)Cn1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C25H26F4N2O5S/c1-24(8-10-37(34,35)11-9-24)14-21(32)16-6-7-19-20(12-16)30(15-25(2,28)29)23(33)31(19)17-4-3-5-18(13-17)36-22(26)27/h3-7,12-13,22H,8-11,14-15H2,1-2H3
InChIKeyOWEHVLCVOSTVRV-UHFFFAOYSA-N
MW542.55 g/mol
LogP4.84
Rot. Bonds8

About 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one

1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one (PubChem CID 164964087) has the molecular formula C25H26F4N2O5S and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
PubChem CID164964087
Molecular FormulaC25H26F4N2O5S
Molecular Weight542.55 g/mol
Exact Mass542.15
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
SMILESCC(F)(F)Cn1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C25H26F4N2O5S/c1-24(8-10-37(34,35)11-9-24)14-21(32)16-6-7-19-20(12-16)30(15-25(2,28)29)23(33)31(19)17-4-3-5-18(13-17)36-22(26)27/h3-7,12-13,22H,8-11,14-15H2,1-2H3
InChIKeyOWEHVLCVOSTVRV-UHFFFAOYSA-N
XLogP4.84
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 165009420
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164949672
3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
CID 165092417
3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-1-[3-(1,1,2-trifluoropropoxy)phenyl]benzimidazol-2-one
CID 165045753
6-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridin-2-one;2-oxo-1-propan-2-yl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 165060744
1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
CID 164988496
1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457159
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165090539

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one (CID 164964087) is 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one is CC(F)(F)Cn1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
The InChIKey is OWEHVLCVOSTVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O5S/c1-24(8-10-37(34,35)11-9-24)14-21(32)16-6-7-19-20(12-16)30(15-25(2,28)29)23(33)31(19)17-4-3-5-18(13-17)36-22(26)27/h3-7,12-13,22H,8-11,14-15H2,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one has a molecular weight of 542.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one is sourced from PubChem (CID 164964087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).