3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C36H35F5N4O5S — CID 10327885

About 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 10327885) has the molecular formula C36H35F5N4O5S and a molecular weight of 730.76 g/mol. Its IUPAC name is 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 10327885
• Molecular Formula: C36H35F5N4O5S
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.22
• IUPAC Name: 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CS(=O)(=O)N(c1cc(F)cc(F)c1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C36H35F5N4O5S/c1-51(49,50)45(31-18-27(37)17-28(38)19-31)30-16-25(15-29(20-30)44-12-6-11-34(44)47)35(48)43-32(14-23-7-3-2-4-8-23)33(46)22-42-21-24-9-5-10-26(13-24)36(39,40)41/h2-5,7-10,13,15-20,32-33,42,46H,6,11-12,14,21-22H2,1H3,(H,43,48)/t32-,33+/m0/s1
• InChIKey: YTCNIYYDDNEKJN-JHOUSYSJSA-N
• XLogP: 5.70
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 10327885) is 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CS(=O)(=O)N(c1cc(F)cc(F)c1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1.

What is the InChIKey of 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is YTCNIYYDDNEKJN-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H35F5N4O5S/c1-51(49,50)45(31-18-27(37)17-28(38)19-31)30-16-25(15-29(20-30)44-12-6-11-34(44)47)35(48)43-32(14-23-7-3-2-4-8-23)33(46)22-42-21-24-9-5-10-26(13-24)36(39,40)41/h2-5,7-10,13,15-20,32-33,42,46H,6,11-12,14,21-22H2,1H3,(H,43,48)/t32-,33+/m0/s1.

What are the key properties of 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 730.76 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 10327885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).