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

C25H20F5N3O4S — CID 139454948

IUPAC1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F
InChIInChI=1S/C25H20F5N3O4S/c1-38(36,37)20-5-3-2-4-16(20)17-10-11-19(22(27)21(17)26)33-13-12-18(23(33)34)32-24(35)31-15-8-6-14(7-9-15)25(28,29)30/h2-11,18H,12-13H2,1H3,(H2,31,32,35)/t18-/m1/s1
InChIKeyFLGUSQVSVZVSHA-GOSISDBHSA-N
MW553.51 g/mol
LogP4.98
Rot. Bonds5

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

1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 139454948) has the molecular formula C25H20F5N3O4S and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID139454948
Molecular FormulaC25H20F5N3O4S
Molecular Weight553.51 g/mol
Exact Mass553.11
IUPAC Name1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F
InChIInChI=1S/C25H20F5N3O4S/c1-38(36,37)20-5-3-2-4-16(20)17-10-11-19(22(27)21(17)26)33-13-12-18(23(33)34)32-24(35)31-15-8-6-14(7-9-15)25(28,29)30/h2-11,18H,12-13H2,1H3,(H2,31,32,35)/t18-/m1/s1
InChIKeyFLGUSQVSVZVSHA-GOSISDBHSA-N
XLogP4.98
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
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-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 139454948) is 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1F.
What is the InChIKey of 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FLGUSQVSVZVSHA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20F5N3O4S/c1-38(36,37)20-5-3-2-4-16(20)17-10-11-19(22(27)21(17)26)33-13-12-18(23(33)34)32-24(35)31-15-8-6-14(7-9-15)25(28,29)30/h2-11,18H,12-13H2,1H3,(H2,31,32,35)/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 553.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 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-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139454948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).