1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

C25H24ClFN4O5S — CID 142493613

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIInChI=1S/C25H24ClFN4O5S/c1-37(35,36)30-21-5-3-2-4-19(21)15-6-9-17(10-7-15)31-14-18(32)13-23(24(31)33)29-25(34)28-22-11-8-16(26)12-20(22)27/h2-12,18,23,30,32H,13-14H2,1H3,(H2,28,29,34)/t18-,23-/m1/s1
InChIKeyZLSJRXQPRMSRMR-WZONZLPQSA-N
MW547.01 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493613) has the molecular formula C25H24ClFN4O5S and a molecular weight of 547.01 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493613
Molecular FormulaC25H24ClFN4O5S
Molecular Weight547.01 g/mol
Exact Mass546.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1
InChIInChI=1S/C25H24ClFN4O5S/c1-37(35,36)30-21-5-3-2-4-19(21)15-6-9-17(10-7-15)31-14-18(32)13-23(24(31)33)29-25(34)28-22-11-8-16(26)12-20(22)27/h2-12,18,23,30,32H,13-14H2,1H3,(H2,28,29,34)/t18-,23-/m1/s1
InChIKeyZLSJRXQPRMSRMR-WZONZLPQSA-N
XLogP3.81
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.01
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 142493613) is 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-c1ccc(N2C[C@H](O)C[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)cc1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is ZLSJRXQPRMSRMR-WZONZLPQSA-N. The full InChI is InChI=1S/C25H24ClFN4O5S/c1-37(35,36)30-21-5-3-2-4-19(21)15-6-9-17(10-7-15)31-14-18(32)13-23(24(31)33)29-25(34)28-22-11-8-16(26)12-20(22)27/h2-12,18,23,30,32H,13-14H2,1H3,(H2,28,29,34)/t18-,23-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 547.01 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5R)-5-hydroxy-1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).