[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H16F3N5O3 — CID 9408078

IUPAC[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C18H16F3N5O3/c1-9-7-10(2)26-17(22-9)24-14(25-26)16(28)29-11(3)15(27)23-13-6-4-5-12(8-13)18(19,20)21/h4-8,11H,1-3H3,(H,23,27)/t11-/m1/s1
InChIKeyGDDRGWHCDLGPOO-LLVKDONJSA-N
MW407.35 g/mol
LogP2.94
Rot. Bonds4

About [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9408078) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9408078
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C18H16F3N5O3/c1-9-7-10(2)26-17(22-9)24-14(25-26)16(28)29-11(3)15(27)23-13-6-4-5-12(8-13)18(19,20)21/h4-8,11H,1-3H3,(H,23,27)/t11-/m1/s1
InChIKeyGDDRGWHCDLGPOO-LLVKDONJSA-N
XLogP2.94
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459456
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459513
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26931332
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459451
(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18122343
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408025
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29345725
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4006231
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9408078) is [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)O[C@H](C)C(=O)Nc3cccc(C(F)(F)F)c3)nc2n1.
What is the InChIKey of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is GDDRGWHCDLGPOO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-9-7-10(2)26-17(22-9)24-14(25-26)16(28)29-11(3)15(27)23-13-6-4-5-12(8-13)18(19,20)21/h4-8,11H,1-3H3,(H,23,27)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9408078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).