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

C25H20F6N4O3S — CID 139454973

IUPAC1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILES[H]N=S(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H20F6N4O3S/c1-39(32,38)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)35-11-10-18(23(35)36)34-24(37)33-17-8-6-13(12-16(17)26)25(29,30)31/h2-9,12,18,32H,10-11H2,1H3,(H2,33,34,37)/t18-,39?/m1/s1
InChIKeyARABFZICDLNLPI-CJCVFLICSA-N
MW570.52 g/mol
LogP5.75
Rot. Bonds5

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

1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139454973) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID139454973
Molecular FormulaC25H20F6N4O3S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC Name1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILES[H]N=S(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H20F6N4O3S/c1-39(32,38)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)35-11-10-18(23(35)36)34-24(37)33-17-8-6-13(12-16(17)26)25(29,30)31/h2-9,12,18,32H,10-11H2,1H3,(H2,33,34,37)/t18-,39?/m1/s1
InChIKeyARABFZICDLNLPI-CJCVFLICSA-N
XLogP5.75
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)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-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139454973) is 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)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-(methylsulfonimidoyl)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-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is [H]N=S(C)(=O)c1ccccc1-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-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is ARABFZICDLNLPI-CJCVFLICSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c1-39(32,38)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)35-11-10-18(23(35)36)34-24(37)33-17-8-6-13(12-16(17)26)25(29,30)31/h2-9,12,18,32H,10-11H2,1H3,(H2,33,34,37)/t18-,39?/m1/s1.
What are the key properties of 1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 570.52 g/mol, XLogP of 5.75, 5 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-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139454973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).