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

C27H27F3N4O4S — CID 129226953

IUPAC1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)NCc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C27H27F3N4O4S/c1-39(37,38)31-17-19-5-2-3-6-23(19)18-8-14-22(15-9-18)34-16-4-7-24(25(34)35)33-26(36)32-21-12-10-20(11-13-21)27(28,29)30/h2-3,5-6,8-15,24,31H,4,7,16-17H2,1H3,(H2,32,33,36)/t24-/m1/s1
InChIKeyVSVOTKNFGHDFPB-XMMPIXPASA-N
MW560.60 g/mol
LogP4.74
Rot. Bonds7

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

1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 129226953) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID129226953
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Name1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)NCc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C27H27F3N4O4S/c1-39(37,38)31-17-19-5-2-3-6-23(19)18-8-14-22(15-9-18)34-16-4-7-24(25(34)35)33-26(36)32-21-12-10-20(11-13-21)27(28,29)30/h2-3,5-6,8-15,24,31H,4,7,16-17H2,1H3,(H2,32,33,36)/t24-/m1/s1
InChIKeyVSVOTKNFGHDFPB-XMMPIXPASA-N
XLogP4.74
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-[5-[2-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227249
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-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226617
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-(4-fluoro-2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227181
N,N-dimethyl-5-[2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]-2-phenylbenzamide
CID 175010397
1-[(3R)-1-[4-(6-fluoro-2-pyridinyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142493644
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
1-[(3R)-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971437
2-[2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]-3-phenylbenzamide
CID 175205116
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 148871964

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 129226953) is 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CS(=O)(=O)NCc1ccccc1-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-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VSVOTKNFGHDFPB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-39(37,38)31-17-19-5-2-3-6-23(19)18-8-14-22(15-9-18)34-16-4-7-24(25(34)35)33-26(36)32-21-12-10-20(11-13-21)27(28,29)30/h2-3,5-6,8-15,24,31H,4,7,16-17H2,1H3,(H2,32,33,36)/t24-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 560.60 g/mol, XLogP of 4.74, 7 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-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129226953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).