2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C24H22F3N7O2 — CID 53142512

IUPAC2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)17-5-4-6-18(15-17)29-20(35)16-34-23(36)33-10-9-28-21(22(33)30-34)32-13-11-31(12-14-32)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2,(H,29,35)
InChIKeyJXWBUTNCPCBNBU-UHFFFAOYSA-N
MW497.48 g/mol
LogP2.88
Rot. Bonds5

About 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 53142512) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID53142512
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N7O2/c25-24(26,27)17-5-4-6-18(15-17)29-20(35)16-34-23(36)33-10-9-28-21(22(33)30-34)32-13-11-31(12-14-32)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2,(H,29,35)
InChIKeyJXWBUTNCPCBNBU-UHFFFAOYSA-N
XLogP2.88
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-ethylphenyl)-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142493
N-(3-chloro-4-fluorophenyl)-2-[8-[4-(2-methylphenyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142562
N-(2,4-difluorophenyl)-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142388
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazole-3-carboxylic acid
CID 19482774
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
ethyl 2-[[2-(8-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetyl]amino]benzoate
CID 53142430
2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-methylphenyl)acetamide
CID 95095023
N-(3-chloro-4-methylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215719
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383086
2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51661363
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 122278445
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 53142512) is 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JXWBUTNCPCBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c25-24(26,27)17-5-4-6-18(15-17)29-20(35)16-34-23(36)33-10-9-28-21(22(33)30-34)32-13-11-31(12-14-32)19-7-2-1-3-8-19/h1-10,15H,11-14,16H2,(H,29,35).
What are the key properties of 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53142512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).