2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

C33H27F4N3O6S — CID 118586840

IUPAC2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(C(=O)NCC(F)(F)F)c3)cc12
InChIInChI=1S/C33H27F4N3O6S/c1-38-32(42)29-26-16-25(20-6-4-7-21(14-20)31(41)39-18-33(35,36)37)27(40(2)47(3,43)44)17-28(26)46-30(29)19-10-12-23(13-11-19)45-24-9-5-8-22(34)15-24/h4-17H,18H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyDEOXRBXTVCXTTG-UHFFFAOYSA-N
MW669.65 g/mol
LogP6.75
Rot. Bonds9

About 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 118586840) has the molecular formula C33H27F4N3O6S and a molecular weight of 669.65 g/mol. Its IUPAC name is 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID118586840
Molecular FormulaC33H27F4N3O6S
Molecular Weight669.65 g/mol
Exact Mass669.16
IUPAC Name2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(C(=O)NCC(F)(F)F)c3)cc12
InChIInChI=1S/C33H27F4N3O6S/c1-38-32(42)29-26-16-25(20-6-4-7-21(14-20)31(41)39-18-33(35,36)37)27(40(2)47(3,43)44)17-28(26)46-30(29)19-10-12-23(13-11-19)45-24-9-5-8-22(34)15-24/h4-17H,18H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyDEOXRBXTVCXTTG-UHFFFAOYSA-N
XLogP6.75
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide;3-fluorophenol
CID 157476011
6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopentyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 122499439
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465078
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226003
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71141984
5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123920045
2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53378940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 118586840) is 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(C(=O)NCC(F)(F)F)c3)cc12.
What is the InChIKey of 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is DEOXRBXTVCXTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N3O6S/c1-38-32(42)29-26-16-25(20-6-4-7-21(14-20)31(41)39-18-33(35,36)37)27(40(2)47(3,43)44)17-28(26)46-30(29)19-10-12-23(13-11-19)45-24-9-5-8-22(34)15-24/h4-17H,18H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?
2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 669.65 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenoxy)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118586840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).