1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C26H26F3N5O4S — CID 146520329

IUPAC1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1)S(C)(=O)=O
InChIInChI=1S/C26H26F3N5O4S/c1-33(39(2,37)38)23-21(5-3-15-30-23)17-7-13-20(14-8-17)34-16-4-6-22(24(34)35)32-25(36)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,4,6,16H2,1-2H3,(H2,31,32,36)/t22-/m1/s1
InChIKeyDYKYPVRQTDWJRO-JOCHJYFZSA-N
MW561.59 g/mol
LogP4.48
Rot. Bonds6

About 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146520329) has the molecular formula C26H26F3N5O4S and a molecular weight of 561.59 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146520329
Molecular FormulaC26H26F3N5O4S
Molecular Weight561.59 g/mol
Exact Mass561.17
IUPAC Name1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(c1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1)S(C)(=O)=O
InChIInChI=1S/C26H26F3N5O4S/c1-33(39(2,37)38)23-21(5-3-15-30-23)17-7-13-20(14-8-17)34-16-4-6-22(24(34)35)32-25(36)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,4,6,16H2,1-2H3,(H2,31,32,36)/t22-/m1/s1
InChIKeyDYKYPVRQTDWJRO-JOCHJYFZSA-N
XLogP4.48
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166854887
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-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226617
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-(4-fluoro-2-methoxyphenyl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129227181
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-[(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-[1-[4-(4-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]-3-(4-methylphenyl)urea
CID 163572506

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146520329) is 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CN(c1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1)S(C)(=O)=O.
What is the InChIKey of 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DYKYPVRQTDWJRO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26F3N5O4S/c1-33(39(2,37)38)23-21(5-3-15-30-23)17-7-13-20(14-8-17)34-16-4-6-22(24(34)35)32-25(36)31-19-11-9-18(10-12-19)26(27,28)29/h3,5,7-15,22H,4,6,16H2,1-2H3,(H2,31,32,36)/t22-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 561.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146520329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).