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

C25H24F3N5O2S — CID 166854887

IUPAC1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCSNc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C25H24F3N5O2S/c1-36-32-22-20(4-2-14-29-22)16-6-12-19(13-7-16)33-15-3-5-21(23(33)34)31-24(35)30-18-10-8-17(9-11-18)25(26,27)28/h2,4,6-14,21H,3,5,15H2,1H3,(H,29,32)(H2,30,31,35)/t21-/m1/s1
InChIKeyDFLFVMIZLYYNPC-OAQYLSRUSA-N
MW515.56 g/mol
LogP5.77
Rot. Bonds6

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

1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 166854887) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID166854887
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCSNc1ncccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C25H24F3N5O2S/c1-36-32-22-20(4-2-14-29-22)16-6-12-19(13-7-16)33-15-3-5-21(23(33)34)31-24(35)30-18-10-8-17(9-11-18)25(26,27)28/h2,4,6-14,21H,3,5,15H2,1H3,(H,29,32)(H2,30,31,35)/t21-/m1/s1
InChIKeyDFLFVMIZLYYNPC-OAQYLSRUSA-N
XLogP5.77
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-[4-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146520329
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-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226953
1-[(3R)-1-[4-[2-(2-methylpropylsulfonylamino)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226617
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-[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
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
1-[(3R)-2-oxo-1-[4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971351

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 166854887) is 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CSNc1ncccc1-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-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DFLFVMIZLYYNPC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-36-32-22-20(4-2-14-29-22)16-6-12-19(13-7-16)33-15-3-5-21(23(33)34)31-24(35)30-18-10-8-17(9-11-18)25(26,27)28/h2,4,6-14,21H,3,5,15H2,1H3,(H,29,32)(H2,30,31,35)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 515.56 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).