1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea

C25H23ClFN3O4S — CID 129227177

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1
InChIInChI=1S/C25H23ClFN3O4S/c1-35(33,34)23-7-3-2-5-19(23)16-8-13-22(20(27)15-16)30-14-4-6-21(24(30)31)29-25(32)28-18-11-9-17(26)10-12-18/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H2,28,29,32)/t21-/m1/s1
InChIKeyOHLYBNSPTDBWII-OAQYLSRUSA-N
MW515.99 g/mol
LogP4.87
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 129227177) has the molecular formula C25H23ClFN3O4S and a molecular weight of 515.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID129227177
Molecular FormulaC25H23ClFN3O4S
Molecular Weight515.99 g/mol
Exact Mass515.11
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1
InChIInChI=1S/C25H23ClFN3O4S/c1-35(33,34)23-7-3-2-5-19(23)16-8-13-22(20(27)15-16)30-14-4-6-21(24(30)31)29-25(32)28-18-11-9-17(26)10-12-18/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H2,28,29,32)/t21-/m1/s1
InChIKeyOHLYBNSPTDBWII-OAQYLSRUSA-N
XLogP4.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea (CID 129227177) is 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is OHLYBNSPTDBWII-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23ClFN3O4S/c1-35(33,34)23-7-3-2-5-19(23)16-8-13-22(20(27)15-16)30-14-4-6-21(24(30)31)29-25(32)28-18-11-9-17(26)10-12-18/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H2,28,29,32)/t21-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 515.99 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 129227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).