2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate

C59H46Br3F9N4O9S — CID 158600560

IUPAC2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Br)c(Oc2cc(C#N)cc(C(F)F)c2)c1F.CCOC(=O)Cc1ccc(C)c(Oc2cc(Br)cc(C(F)F)c2)c1F.Cc1cc(S(N)=O)ccc1NC(=O)Cc1ccc(Br)c(Oc2cc(C#N)cc(C(F)F)c2)c1F
InChIInChI=1S/C23H17BrF3N3O3S.C18H13BrF3NO3.C18H16BrF3O3/c1-12-6-17(34(29)32)3-5-19(12)30-20(31)10-14-2-4-18(24)22(21(14)25)33-16-8-13(11-28)7-15(9-16)23(26)27;1-2-25-15(24)8-11-3-4-14(19)17(16(11)20)26-13-6-10(9-23)5-12(7-13)18(21)22;1-3-24-15(23)8-11-5-4-10(2)17(16(11)20)25-14-7-12(18(21)22)6-13(19)9-14/h2-9,23H,10,29H2,1H3,(H,30,31);3-7,18H,2,8H2,1H3;4-7,9,18H,3,8H2,1-2H3
InChIKeyHVORDCWVKYDEPM-UHFFFAOYSA-N
MW1397.80 g/mol
LogP16.69
Rot. Bonds19

About 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate

2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate (PubChem CID 158600560) has the molecular formula C59H46Br3F9N4O9S and a molecular weight of 1397.80 g/mol. Its IUPAC name is 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate.

Molecular Properties

Compound Name2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate
PubChem CID158600560
Molecular FormulaC59H46Br3F9N4O9S
Molecular Weight1397.80 g/mol
Exact Mass1394.04
IUPAC Name2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(Br)c(Oc2cc(C#N)cc(C(F)F)c2)c1F.CCOC(=O)Cc1ccc(C)c(Oc2cc(Br)cc(C(F)F)c2)c1F.Cc1cc(S(N)=O)ccc1NC(=O)Cc1ccc(Br)c(Oc2cc(C#N)cc(C(F)F)c2)c1F
InChIInChI=1S/C23H17BrF3N3O3S.C18H13BrF3NO3.C18H16BrF3O3/c1-12-6-17(34(29)32)3-5-19(12)30-20(31)10-14-2-4-18(24)22(21(14)25)33-16-8-13(11-28)7-15(9-16)23(26)27;1-2-25-15(24)8-11-3-4-14(19)17(16(11)20)26-13-6-10(9-23)5-12(7-13)18(21)22;1-3-24-15(23)8-11-5-4-10(2)17(16(11)20)25-14-7-12(18(21)22)6-13(19)9-14/h2-9,23H,10,29H2,1H3,(H,30,31);3-7,18H,2,8H2,1H3;4-7,9,18H,3,8H2,1-2H3
InChIKeyHVORDCWVKYDEPM-UHFFFAOYSA-N
XLogP16.69
TPSA200.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.80
LogP ≤ 516.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 2-[3-(3-bromo-5-cyanophenoxy)-2-fluoro-4-nitrophenyl]acetate
CID 69420270
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 21079710
2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 24967452
2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide
CID 68840311
5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate?
The IUPAC name of 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate (CID 158600560) is 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate.
What is the SMILES notation for 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate?
The canonical SMILES for 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(Br)c(Oc2cc(C#N)cc(C(F)F)c2)c1F.CCOC(=O)Cc1ccc(C)c(Oc2cc(Br)cc(C(F)F)c2)c1F.Cc1cc(S(N)=O)ccc1NC(=O)Cc1ccc(Br)c(Oc2cc(C#N)cc(C(F)F)c2)c1F.
What is the InChIKey of 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate?
The InChIKey is HVORDCWVKYDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O3S.C18H13BrF3NO3.C18H16BrF3O3/c1-12-6-17(34(29)32)3-5-19(12)30-20(31)10-14-2-4-18(24)22(21(14)25)33-16-8-13(11-28)7-15(9-16)23(26)27;1-2-25-15(24)8-11-3-4-14(19)17(16(11)20)26-13-6-10(9-23)5-12(7-13)18(21)22;1-3-24-15(23)8-11-5-4-10(2)17(16(11)20)25-14-7-12(18(21)22)6-13(19)9-14/h2-9,23H,10,29H2,1H3,(H,30,31);3-7,18H,2,8H2,1H3;4-7,9,18H,3,8H2,1-2H3.
What are the key properties of 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate?
2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate has a molecular weight of 1397.80 g/mol, XLogP of 16.69, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate is sourced from PubChem (CID 158600560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).