methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate

C19H18F3N5O4 — CID 56543249

IUPACmethyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1O
InChIInChI=1S/C19H18F3N5O4/c1-9-11(10(2)27-18(23-9)25-17(26-27)19(20,21)22)7-8-14(28)24-13-6-4-5-12(15(13)29)16(30)31-3/h4-6,29H,7-8H2,1-3H3,(H,24,28)
InChIKeyOXUUHUQKLHAPLU-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate

methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate (PubChem CID 56543249) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate
PubChem CID56543249
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Namemethyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1O
InChIInChI=1S/C19H18F3N5O4/c1-9-11(10(2)27-18(23-9)25-17(26-27)19(20,21)22)7-8-14(28)24-13-6-4-5-12(15(13)29)16(30)31-3/h4-6,29H,7-8H2,1-3H3,(H,24,28)
InChIKeyOXUUHUQKLHAPLU-UHFFFAOYSA-N
XLogP2.82
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate (CID 56543249) is methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c1O.
What is the InChIKey of methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate?
The InChIKey is OXUUHUQKLHAPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c1-9-11(10(2)27-18(23-9)25-17(26-27)19(20,21)22)7-8-14(28)24-13-6-4-5-12(15(13)29)16(30)31-3/h4-6,29H,7-8H2,1-3H3,(H,24,28).
What are the key properties of methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate?
methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate has a molecular weight of 437.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate is sourced from PubChem (CID 56543249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).