3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane

C21H27F3N6OS2 — CID 167623392

IUPAC3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3cccc(C#N)c3)CC2)cc(C(F)(F)F)n1.S.S
InChIInChI=1S/C21H23F3N6O.2H2S/c1-30(2)20-28-17(21(22,23)24)11-18(29-20)26-15-6-8-16(9-7-15)27-19(31)14-5-3-4-13(10-14)12-25;;/h3-5,10-11,15-16H,6-9H2,1-2H3,(H,27,31)(H,26,28,29);2*1H2
InChIKeyMTGVGKHSYLEEPG-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.81
Rot. Bonds5

About 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane

3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane (PubChem CID 167623392) has the molecular formula C21H27F3N6OS2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane.

Molecular Properties

Compound Name3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane
PubChem CID167623392
Molecular FormulaC21H27F3N6OS2
Molecular Weight500.62 g/mol
Exact Mass500.16
IUPAC Name3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3cccc(C#N)c3)CC2)cc(C(F)(F)F)n1.S.S
InChIInChI=1S/C21H23F3N6O.2H2S/c1-30(2)20-28-17(21(22,23)24)11-18(29-20)26-15-6-8-16(9-7-15)27-19(31)14-5-3-4-13(10-14)12-25;;/h3-5,10-11,15-16H,6-9H2,1-2H3,(H,27,31)(H,26,28,29);2*1H2
InChIKeyMTGVGKHSYLEEPG-UHFFFAOYSA-N
XLogP3.81
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(dimethylamino)-N-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 167109293
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
4-cyano-N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163266996
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3-(2-methylpropanoylamino)benzamide
CID 166008899
N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-ethoxybenzamide
CID 11574826
3-cyano-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404837
3-[2,2-difluoroethyl(methyl)amino]-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]benzamide
CID 164558091

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane?
The IUPAC name of 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane (CID 167623392) is 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane.
What is the SMILES notation for 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane?
The canonical SMILES for 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane is CN(C)c1nc(NC2CCC(NC(=O)c3cccc(C#N)c3)CC2)cc(C(F)(F)F)n1.S.S.
What is the InChIKey of 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane?
The InChIKey is MTGVGKHSYLEEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.2H2S/c1-30(2)20-28-17(21(22,23)24)11-18(29-20)26-15-6-8-16(9-7-15)27-19(31)14-5-3-4-13(10-14)12-25;;/h3-5,10-11,15-16H,6-9H2,1-2H3,(H,27,31)(H,26,28,29);2*1H2.
What are the key properties of 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane?
3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane has a molecular weight of 500.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide;sulfane is sourced from PubChem (CID 167623392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).