1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

C24H19ClF3N3O4S — CID 139454861

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1cc(F)c(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1
InChIInChI=1S/C24H19ClF3N3O4S/c1-36(34,35)21-5-3-2-4-15(21)13-10-17(27)22(18(28)11-13)31-9-8-20(23(31)32)30-24(33)29-19-7-6-14(25)12-16(19)26/h2-7,10-12,20H,8-9H2,1H3,(H2,29,30,33)/t20-/m1/s1
InChIKeyQLABEOWJJCZGCB-HXUWFJFHSA-N
MW537.95 g/mol
LogP4.75
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454861) has the molecular formula C24H19ClF3N3O4S and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454861
Molecular FormulaC24H19ClF3N3O4S
Molecular Weight537.95 g/mol
Exact Mass537.07
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1cc(F)c(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1
InChIInChI=1S/C24H19ClF3N3O4S/c1-36(34,35)21-5-3-2-4-15(21)13-10-17(27)22(18(28)11-13)31-9-8-20(23(31)32)30-24(33)29-19-7-6-14(25)12-16(19)26/h2-7,10-12,20H,8-9H2,1H3,(H2,29,30,33)/t20-/m1/s1
InChIKeyQLABEOWJJCZGCB-HXUWFJFHSA-N
XLogP4.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454861) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is CS(=O)(=O)c1ccccc1-c1cc(F)c(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is QLABEOWJJCZGCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4S/c1-36(34,35)21-5-3-2-4-15(21)13-10-17(27)22(18(28)11-13)31-9-8-20(23(31)32)30-24(33)29-19-7-6-14(25)12-16(19)26/h2-7,10-12,20H,8-9H2,1H3,(H2,29,30,33)/t20-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 537.95 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,6-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).