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

C29H31F3N4O4S — CID 129226710

IUPAC1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C29H31F3N4O4S/c1-28(2,3)35-41(39,40)25-9-5-4-7-23(25)19-10-16-22(17-11-19)36-18-6-8-24(26(36)37)34-27(38)33-21-14-12-20(13-15-21)29(30,31)32/h4-5,7,9-17,24,35H,6,8,18H2,1-3H3,(H2,33,34,38)/t24-/m1/s1
InChIKeyXSHWQFHGOSVNPE-XMMPIXPASA-N
MW588.65 g/mol
LogP5.77
Rot. Bonds6

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

1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129226710) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID129226710
Molecular FormulaC29H31F3N4O4S
Molecular Weight588.65 g/mol
Exact Mass588.20
IUPAC Name1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C29H31F3N4O4S/c1-28(2,3)35-41(39,40)25-9-5-4-7-23(25)19-10-16-22(17-11-19)36-18-6-8-24(26(36)37)34-27(38)33-21-14-12-20(13-15-21)29(30,31)32/h4-5,7,9-17,24,35H,6,8,18H2,1-3H3,(H2,33,34,38)/t24-/m1/s1
InChIKeyXSHWQFHGOSVNPE-XMMPIXPASA-N
XLogP5.77
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 55.77
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-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129226710) is 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)(C)NS(=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-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XSHWQFHGOSVNPE-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-28(2,3)35-41(39,40)25-9-5-4-7-23(25)19-10-16-22(17-11-19)36-18-6-8-24(26(36)37)34-27(38)33-21-14-12-20(13-15-21)29(30,31)32/h4-5,7,9-17,24,35H,6,8,18H2,1-3H3,(H2,33,34,38)/t24-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 588.65 g/mol, XLogP of 5.77, 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-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129226710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).