1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone

C22H24F3N7O2 — CID 118324470

IUPAC1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CC(=O)N3C(C)COCC3C)nn2)c1
InChIInChI=1S/C22H24F3N7O2/c1-13-6-16(8-17(7-13)27-21-26-5-4-19(28-21)22(23,24)25)18-9-31(30-29-18)10-20(33)32-14(2)11-34-12-15(32)3/h4-9,14-15H,10-12H2,1-3H3,(H,26,27,28)
InChIKeyOPDUZNDLBQJTBM-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.44
Rot. Bonds5

About 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone

1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone (PubChem CID 118324470) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
PubChem CID118324470
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CC(=O)N3C(C)COCC3C)nn2)c1
InChIInChI=1S/C22H24F3N7O2/c1-13-6-16(8-17(7-13)27-21-26-5-4-19(28-21)22(23,24)25)18-9-31(30-29-18)10-20(33)32-14(2)11-34-12-15(32)3/h4-9,14-15H,10-12H2,1-3H3,(H,26,27,28)
InChIKeyOPDUZNDLBQJTBM-UHFFFAOYSA-N
XLogP3.44
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
CID 118324632
N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118324699
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
CID 118324659
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol
CID 118209015
(5S)-5-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706611
N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 86674327
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 71075508

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone (CID 118324470) is 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(CC(=O)N3C(C)COCC3C)nn2)c1.
What is the InChIKey of 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone?
The InChIKey is OPDUZNDLBQJTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-13-6-16(8-17(7-13)27-21-26-5-4-19(28-21)22(23,24)25)18-9-31(30-29-18)10-20(33)32-14(2)11-34-12-15(32)3/h4-9,14-15H,10-12H2,1-3H3,(H,26,27,28).
What are the key properties of 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone?
1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone has a molecular weight of 475.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone is sourced from PubChem (CID 118324470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).