3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate

C65H73F7N6O17S3 — CID 158608949

IUPAC3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@H](CS(C)(=O)=O)c1ccc(OC)c(OCC)c1)c(=O)n2C.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)(F)F)c3cc(F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(F)ccc32)ccc1OC
InChIInChI=1S/C23H28N2O7S.C21H22F4N2O5S.C21H23F3N2O5S/c1-6-31-21-13-15(9-11-20(21)30-4)19(14-33(5,28)29)25-18-12-16(22(26)32-7-2)8-10-17(18)24(3)23(25)27;1-4-32-19-9-13(5-8-18(19)31-2)17(11-33(3,29)30)27-15-7-6-14(22)10-16(15)26(20(27)28)12-21(23,24)25;1-4-31-19-9-13(5-8-18(19)30-2)17(12-32(3,28)29)26-15-7-6-14(22)10-16(15)25(21(26)27)11-20(23)24/h8-13,19H,6-7,14H2,1-5H3;5-10,17H,4,11-12H2,1-3H3;5-10,17,20H,4,11-12H2,1-3H3/t19-;2*17-/m111/s1
InChIKeyHWOXYCOPLWLDNC-VFROHXCPSA-N
MW1439.51 g/mol
LogP9.35
Rot. Bonds26

About 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate

3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate (PubChem CID 158608949) has the molecular formula C65H73F7N6O17S3 and a molecular weight of 1439.51 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
PubChem CID158608949
Molecular FormulaC65H73F7N6O17S3
Molecular Weight1439.51 g/mol
Exact Mass1438.41
IUPAC Name3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@H](CS(C)(=O)=O)c1ccc(OC)c(OCC)c1)c(=O)n2C.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)(F)F)c3cc(F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(F)ccc32)ccc1OC
InChIInChI=1S/C23H28N2O7S.C21H22F4N2O5S.C21H23F3N2O5S/c1-6-31-21-13-15(9-11-20(21)30-4)19(14-33(5,28)29)25-18-12-16(22(26)32-7-2)8-10-17(18)24(3)23(25)27;1-4-32-19-9-13(5-8-18(19)31-2)17(11-33(3,29)30)27-15-7-6-14(22)10-16(15)26(20(27)28)12-21(23,24)25;1-4-31-19-9-13(5-8-18(19)30-2)17(12-32(3,28)29)26-15-7-6-14(22)10-16(15)25(21(26)27)11-20(23)24/h8-13,19H,6-7,14H2,1-5H3;5-10,17H,4,11-12H2,1-3H3;5-10,17,20H,4,11-12H2,1-3H3/t19-;2*17-/m111/s1
InChIKeyHWOXYCOPLWLDNC-VFROHXCPSA-N
XLogP9.35
TPSA264.89 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.51
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
CID 139305720
5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
CID 139306164
3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
CID 142292106
propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
CID 139306152
ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
CID 139306576
6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710150
6-chloro-1-(2,2-difluoroethyl)-3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710055
5-bromo-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 138735189
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
CID 138735333
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 138735583
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate (CID 158608949) is 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)n([C@H](CS(C)(=O)=O)c1ccc(OC)c(OCC)c1)c(=O)n2C.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)(F)F)c3cc(F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(F)ccc32)ccc1OC.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
The InChIKey is HWOXYCOPLWLDNC-VFROHXCPSA-N. The full InChI is InChI=1S/C23H28N2O7S.C21H22F4N2O5S.C21H23F3N2O5S/c1-6-31-21-13-15(9-11-20(21)30-4)19(14-33(5,28)29)25-18-12-16(22(26)32-7-2)8-10-17(18)24(3)23(25)27;1-4-32-19-9-13(5-8-18(19)31-2)17(11-33(3,29)30)27-15-7-6-14(22)10-16(15)26(20(27)28)12-21(23,24)25;1-4-31-19-9-13(5-8-18(19)30-2)17(12-32(3,28)29)26-15-7-6-14(22)10-16(15)25(21(26)27)11-20(23)24/h8-13,19H,6-7,14H2,1-5H3;5-10,17H,4,11-12H2,1-3H3;5-10,17,20H,4,11-12H2,1-3H3/t19-;2*17-/m111/s1.
What are the key properties of 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate?
3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate has a molecular weight of 1439.51 g/mol, XLogP of 9.35, 26 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 158608949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).