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

C29H31F3N4O4S — CID 129226617

IUPAC1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C29H31F3N4O4S/c1-19(2)18-41(39,40)35-25-7-4-3-6-24(25)20-9-15-23(16-10-20)36-17-5-8-26(27(36)37)34-28(38)33-22-13-11-21(12-14-22)29(30,31)32/h3-4,6-7,9-16,19,26,35H,5,8,17-18H2,1-2H3,(H2,33,34,38)/t26-/m1/s1
InChIKeyTZKHMQOMEASBBJ-AREMUKBSSA-N
MW588.65 g/mol
LogP6.09
Rot. Bonds8

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

1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129226617) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID129226617
Molecular FormulaC29H31F3N4O4S
Molecular Weight588.65 g/mol
Exact Mass588.20
IUPAC Name1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C29H31F3N4O4S/c1-19(2)18-41(39,40)35-25-7-4-3-6-24(25)20-9-15-23(16-10-20)36-17-5-8-26(27(36)37)34-28(38)33-22-13-11-21(12-14-22)29(30,31)32/h3-4,6-7,9-16,19,26,35H,5,8,17-18H2,1-2H3,(H2,33,34,38)/t26-/m1/s1
InChIKeyTZKHMQOMEASBBJ-AREMUKBSSA-N
XLogP6.09
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
1-[(3R)-2-oxo-1-[4-[2-(trifluoromethoxy)phenyl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226612
1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146520329
1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166854887
1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142493644
1-[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227181
1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971437
N,N-dimethyl-5-[2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]-2-phenylbenzamide
CID 175010397
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227249
1-[1-(2,3-dimethyl-4-phenylphenyl)-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea;formamide
CID 175010398
1-[(3R)-1-[4-[2-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155055732

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129226617) is 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)CS(=O)(=O)Nc1ccccc1-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-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is TZKHMQOMEASBBJ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-19(2)18-41(39,40)35-25-7-4-3-6-24(25)20-9-15-23(16-10-20)36-17-5-8-26(27(36)37)34-28(38)33-22-13-11-21(12-14-22)29(30,31)32/h3-4,6-7,9-16,19,26,35H,5,8,17-18H2,1-2H3,(H2,33,34,38)/t26-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 588.65 g/mol, XLogP of 6.09, 8 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-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129226617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).