1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

C25H22ClF3N4O3S — CID 142493606

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILES[H]N=S(C)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H22ClF3N4O3S/c1-37(30,36)21-7-3-2-5-15(21)16-9-11-20(23(29)22(16)28)33-12-4-6-19(24(33)34)32-25(35)31-18-10-8-14(26)13-17(18)27/h2-3,5,7-11,13,19,30H,4,6,12H2,1H3,(H2,31,32,35)/t19-,37?/m1/s1
InChIKeyVUKXQUDHINQWJI-DEQHTHAUSA-N
MW550.99 g/mol
LogP5.78
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493606) has the molecular formula C25H22ClF3N4O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493606
Molecular FormulaC25H22ClF3N4O3S
Molecular Weight550.99 g/mol
Exact Mass550.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILES[H]N=S(C)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H22ClF3N4O3S/c1-37(30,36)21-7-3-2-5-15(21)16-9-11-20(23(29)22(16)28)33-12-4-6-19(24(33)34)32-25(35)31-18-10-8-14(26)13-17(18)27/h2-3,5,7-11,13,19,30H,4,6,12H2,1H3,(H2,31,32,35)/t19-,37?/m1/s1
InChIKeyVUKXQUDHINQWJI-DEQHTHAUSA-N
XLogP5.78
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454856
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139455080
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea
CID 147229229
N-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]acetamide
CID 139474435
[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium
CID 142493694
1-(4-chloro-2-fluorophenyl)-3-[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]urea
CID 9291931
1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454947
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 129227154
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454960
1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea
CID 139454863
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 148871964

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 142493606) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is [H]N=S(C)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is VUKXQUDHINQWJI-DEQHTHAUSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S/c1-37(30,36)21-7-3-2-5-15(21)16-9-11-20(23(29)22(16)28)33-12-4-6-19(24(33)34)32-25(35)31-18-10-8-14(26)13-17(18)27/h2-3,5,7-11,13,19,30H,4,6,12H2,1H3,(H2,31,32,35)/t19-,37?/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 550.99 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 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-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).