3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

C19H20F3N5O2 — CID 55803437

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N5O2/c1-12-16(13(2)27-18(26-12)24-11-25-27)6-7-17(28)23-8-9-29-15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3,(H,23,28)
InChIKeyQCNJSHXATBJBAK-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.89
Rot. Bonds7

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 55803437) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
PubChem CID55803437
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N5O2/c1-12-16(13(2)27-18(26-12)24-11-25-27)6-7-17(28)23-8-9-29-15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3,(H,23,28)
InChIKeyQCNJSHXATBJBAK-UHFFFAOYSA-N
XLogP2.89
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 47064558
N-butyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 18106246
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)propanamide
CID 20863517
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 17426060
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 119547739
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3R)-3-phenylbutyl]propanamide
CID 52508735
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930032
N-(2-amino-2-methylpropyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide;hydrochloride
CID 119626416
benzyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]acetate
CID 51180851
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 26993525

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 55803437) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
The InChIKey is QCNJSHXATBJBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-12-16(13(2)27-18(26-12)24-11-25-27)6-7-17(28)23-8-9-29-15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3,(H,23,28).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide has a molecular weight of 407.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 55803437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).