1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C25H20F6N4O4S — CID 139455080

About 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139455080) has the molecular formula C25H20F6N4O4S and a molecular weight of 586.51 g/mol. Its IUPAC name is 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 139455080
• Molecular Formula: C25H20F6N4O4S
• Molecular Weight: 586.51 g/mol
• Exact Mass: 586.11
• IUPAC Name: 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• SMILES: CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
• InChI: InChI=1S/C25H20F6N4O4S/c1-40(38,39)34-17-5-3-2-4-14(17)15-7-9-20(22(28)21(15)27)35-11-10-19(23(35)36)33-24(37)32-18-8-6-13(12-16(18)26)25(29,30)31/h2-9,12,19,34H,10-11H2,1H3,(H2,32,33,37)/t19-/m1/s1
• InChIKey: UZYNDBQDUISXMW-LJQANCHMSA-N
• XLogP: 5.09
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139455080) is 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F.

What is the InChIKey of 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is UZYNDBQDUISXMW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20F6N4O4S/c1-40(38,39)34-17-5-3-2-4-14(17)15-7-9-20(22(28)21(15)27)35-11-10-19(23(35)36)33-24(37)32-18-8-6-13(12-16(18)26)25(29,30)31/h2-9,12,19,34H,10-11H2,1H3,(H2,32,33,37)/t19-/m1/s1.

What are the key properties of 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 586.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139455080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).