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

C26H29F3N2O5S — CID 164949672

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
SMILESCC(F)[C@@H](C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C26H29F3N2O5S/c1-16(27)17(2)30-22-13-18(23(32)15-26(3)9-11-37(34,35)12-10-26)7-8-21(22)31(25(30)33)19-5-4-6-20(14-19)36-24(28)29/h4-8,13-14,16-17,24H,9-12,15H2,1-3H3/t16?,17-/m1/s1
InChIKeyAIVUQBXSSGWWEV-ZYMOGRSISA-N
MW538.59 g/mol
LogP5.10
Rot. Bonds8

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

1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one (PubChem CID 164949672) has the molecular formula C26H29F3N2O5S and a molecular weight of 538.59 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
PubChem CID164949672
Molecular FormulaC26H29F3N2O5S
Molecular Weight538.59 g/mol
Exact Mass538.17
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
SMILESCC(F)[C@@H](C)n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)CC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C26H29F3N2O5S/c1-16(27)17(2)30-22-13-18(23(32)15-26(3)9-11-37(34,35)12-10-26)7-8-21(22)31(25(30)33)19-5-4-6-20(14-19)36-24(28)29/h4-8,13-14,16-17,24H,9-12,15H2,1-3H3/t16?,17-/m1/s1
InChIKeyAIVUQBXSSGWWEV-ZYMOGRSISA-N
XLogP5.10
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[3-(difluoromethoxy)phenyl]-3-(2,2-difluoropropyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164964087
1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 165009420
1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
CID 164988496
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
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-(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-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163200527
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
The IUPAC name of 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) is 1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one is CC(F)[C@@H](C)n1c(=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-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
The InChIKey is AIVUQBXSSGWWEV-ZYMOGRSISA-N. The full InChI is InChI=1S/C26H29F3N2O5S/c1-16(27)17(2)30-22-13-18(23(32)15-26(3)9-11-37(34,35)12-10-26)7-8-21(22)31(25(30)33)19-5-4-6-20(14-19)36-24(28)29/h4-8,13-14,16-17,24H,9-12,15H2,1-3H3/t16?,17-/m1/s1.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one?
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one has a molecular weight of 538.59 g/mol, XLogP of 5.10, 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-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one is sourced from PubChem (CID 164949672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).