1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C26H25F3N4O4S — CID 129226990

IUPAC1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C26H25F3N4O4S/c1-30-38(36,37)23-7-3-2-5-21(23)17-8-14-20(15-9-17)33-16-4-6-22(24(33)34)32-25(35)31-19-12-10-18(11-13-19)26(27,28)29/h2-3,5,7-15,22,30H,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1
InChIKeyLMFVNLILIRQEAP-JOCHJYFZSA-N
MW546.57 g/mol
LogP4.60
Rot. Bonds6

About 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129226990) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID129226990
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C26H25F3N4O4S/c1-30-38(36,37)23-7-3-2-5-21(23)17-8-14-20(15-9-17)33-16-4-6-22(24(33)34)32-25(35)31-19-12-10-18(11-13-19)26(27,28)29/h2-3,5,7-15,22,30H,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1
InChIKeyLMFVNLILIRQEAP-JOCHJYFZSA-N
XLogP4.60
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129226990) is 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CNS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LMFVNLILIRQEAP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-30-38(36,37)23-7-3-2-5-21(23)17-8-14-20(15-9-17)33-16-4-6-22(24(33)34)32-25(35)31-19-12-10-18(11-13-19)26(27,28)29/h2-3,5,7-15,22,30H,4,6,16H2,1H3,(H2,31,32,35)/t22-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 546.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129226990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).