2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C25H25F3N8O4 — CID 171623002

IUPAC2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3nc(-c4cnc(C)o4)nn3c2=O)CC1
InChIInChI=1S/C25H25F3N8O4/c1-14-21(34-10-8-33(9-11-34)16(3)37)23(39)36-24(31-22(32-36)19-12-29-15(2)40-19)35(14)13-20(38)30-18-6-4-17(5-7-18)25(26,27)28/h4-7,12H,8-11,13H2,1-3H3,(H,30,38)
InChIKeyVPPMIMNKBNKQOX-UHFFFAOYSA-N
MW558.52 g/mol
LogP2.49
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 171623002) has the molecular formula C25H25F3N8O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID171623002
Molecular FormulaC25H25F3N8O4
Molecular Weight558.52 g/mol
Exact Mass558.20
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2c(C)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3nc(-c4cnc(C)o4)nn3c2=O)CC1
InChIInChI=1S/C25H25F3N8O4/c1-14-21(34-10-8-33(9-11-34)16(3)37)23(39)36-24(31-22(32-36)19-12-29-15(2)40-19)35(14)13-20(38)30-18-6-4-17(5-7-18)25(26,27)28/h4-7,12H,8-11,13H2,1-3H3,(H,30,38)
InChIKeyVPPMIMNKBNKQOX-UHFFFAOYSA-N
XLogP2.49
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[6-(4-acetylpiperazin-1-yl)-2-(2,3-dihydrofuran-5-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623053
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 171623056
tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166140670
2-[6-[4-(3-cyano-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623048
2-[6-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 174322615
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 171622996
tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813664
2-[2-(4-acetylpiperazin-1-yl)-6-[4-(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)piperazin-1-yl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 171623027
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166141045
tert-butyl 4-[2-[4-(difluoromethylidene)piperidin-1-yl]-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 178071637
2-[5-ethyl-2-(6-methyl-3-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166140514

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 171623002) is 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCN(c2c(C)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3nc(-c4cnc(C)o4)nn3c2=O)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VPPMIMNKBNKQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O4/c1-14-21(34-10-8-33(9-11-34)16(3)37)23(39)36-24(31-22(32-36)19-12-29-15(2)40-19)35(14)13-20(38)30-18-6-4-17(5-7-18)25(26,27)28/h4-7,12H,8-11,13H2,1-3H3,(H,30,38).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 558.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-5-methyl-2-(2-methyl-1,3-oxazol-5-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171623002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).