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

C25H24ClFN4O4S — CID 129226961

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIInChI=1S/C25H24ClFN4O4S/c1-36(34,35)30-21-6-3-2-5-19(21)16-8-11-18(12-9-16)31-14-4-7-23(24(31)32)29-25(33)28-22-13-10-17(26)15-20(22)27/h2-3,5-6,8-13,15,23,30H,4,7,14H2,1H3,(H2,28,29,33)/t23-/m1/s1
InChIKeyHMEFJRVWJHWURF-HSZRJFAPSA-N
MW531.01 g/mol
LogP4.83
Rot. Bonds6

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 129226961) has the molecular formula C25H24ClFN4O4S and a molecular weight of 531.01 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID129226961
Molecular FormulaC25H24ClFN4O4S
Molecular Weight531.01 g/mol
Exact Mass530.12
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIInChI=1S/C25H24ClFN4O4S/c1-36(34,35)30-21-6-3-2-5-19(21)16-8-11-18(12-9-16)31-14-4-7-23(24(31)32)29-25(33)28-22-13-10-17(26)15-20(22)27/h2-3,5-6,8-13,15,23,30H,4,7,14H2,1H3,(H2,28,29,33)/t23-/m1/s1
InChIKeyHMEFJRVWJHWURF-HSZRJFAPSA-N
XLogP4.83
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Substituted Pyrrolidine Ring, 1
CID 16749087
4-Substituted Pyrrolidine Ring, 21
CID 16749190
US10717708, Example 183
CID 129226715
US10717708, Example 66
CID 129226939
US10717708, Example 86
CID 129227179
US10676431, Example 5
CID 139454874
US11186544, Example 212
CID 142493723
US11124494, Example 42
CID 156159258
4-Substituted Pyrrolidine Ring, 17
CID 54592298
1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cycloprop-2-ene-1-carboxamide
CID 24916957
US10717708, Example 78
CID 129226986
US11186544, Example 260
CID 137357336

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 129226961) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is HMEFJRVWJHWURF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24ClFN4O4S/c1-36(34,35)30-21-6-3-2-5-19(21)16-8-11-18(12-9-16)31-14-4-7-23(24(31)32)29-25(33)28-22-13-10-17(26)15-20(22)27/h2-3,5-6,8-13,15,23,30H,4,7,14H2,1H3,(H2,28,29,33)/t23-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 531.01 g/mol, XLogP of 4.83, 6 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-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 129226961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).