6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide

C31H28F5N3O5S — CID 122503985

IUPAC6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C(F)(F)F)c3)cc12
InChIInChI=1S/C31H28F5N3O5S/c1-37-29(40)27-23-16-22(19-5-3-6-20(15-19)30(41)38-13-4-7-26(38)31(34,35)36)24(39(14-12-32)45(2,42)43)17-25(23)44-28(27)18-8-10-21(33)11-9-18/h3,5-6,8-11,15-17,26H,4,7,12-14H2,1-2H3,(H,37,40)
InChIKeyWIWPRACKYPUULC-UHFFFAOYSA-N
MW649.64 g/mol
LogP6.17
Rot. Bonds8

About 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide

6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 122503985) has the molecular formula C31H28F5N3O5S and a molecular weight of 649.64 g/mol. Its IUPAC name is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID122503985
Molecular FormulaC31H28F5N3O5S
Molecular Weight649.64 g/mol
Exact Mass649.17
IUPAC Name6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C(F)(F)F)c3)cc12
InChIInChI=1S/C31H28F5N3O5S/c1-37-29(40)27-23-16-22(19-5-3-6-20(15-19)30(41)38-13-4-7-26(38)31(34,35)36)24(39(14-12-32)45(2,42)43)17-25(23)44-28(27)18-8-10-21(33)11-9-18/h3,5-6,8-11,15-17,26H,4,7,12-14H2,1-2H3,(H,37,40)
InChIKeyWIWPRACKYPUULC-UHFFFAOYSA-N
XLogP6.17
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide (CID 122503985) is 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C(F)(F)F)c3)cc12.
What is the InChIKey of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is WIWPRACKYPUULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N3O5S/c1-37-29(40)27-23-16-22(19-5-3-6-20(15-19)30(41)38-13-4-7-26(38)31(34,35)36)24(39(14-12-32)45(2,42)43)17-25(23)44-28(27)18-8-10-21(33)11-9-18/h3,5-6,8-11,15-17,26H,4,7,12-14H2,1-2H3,(H,37,40).
What are the key properties of 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide?
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 649.64 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).