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

C28H28F4N8O5 — CID 174322615

IUPAC2-[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
SMILESCc1c(N2CCN(C(=O)c3cc(F)ccc3O)CC2)c(=O)n2nc(NCCO)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F4N8O5/c1-16-23(37-9-11-38(12-10-37)24(44)20-14-18(29)4-7-21(20)42)25(45)40-27(35-26(36-40)33-8-13-41)39(16)15-22(43)34-19-5-2-17(3-6-19)28(30,31)32/h2-7,14,41-42H,8-13,15H2,1H3,(H,33,36)(H,34,43)
InChIKeyULIFLBCMQDCIAT-UHFFFAOYSA-N
MW632.58 g/mol
LogP2.07
Rot. Bonds8

About 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

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 (PubChem CID 174322615) has the molecular formula C28H28F4N8O5 and a molecular weight of 632.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174322615
Molecular FormulaC28H28F4N8O5
Molecular Weight632.58 g/mol
Exact Mass632.21
IUPAC Name2-[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
SMILESCc1c(N2CCN(C(=O)c3cc(F)ccc3O)CC2)c(=O)n2nc(NCCO)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F4N8O5/c1-16-23(37-9-11-38(12-10-37)24(44)20-14-18(29)4-7-21(20)42)25(45)40-27(35-26(36-40)33-8-13-41)39(16)15-22(43)34-19-5-2-17(3-6-19)28(30,31)32/h2-7,14,41-42H,8-13,15H2,1H3,(H,33,36)(H,34,43)
InChIKeyULIFLBCMQDCIAT-UHFFFAOYSA-N
XLogP2.07
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.58
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 174322464
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)-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
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
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-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-[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-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166141076
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(methylamino)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 177030868
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-[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
tert-butyl 4-[5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N2CCN(C(=O)c3cc(F)ccc3O)CC2)c(=O)n2nc(NCCO)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is ULIFLBCMQDCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O5/c1-16-23(37-9-11-38(12-10-37)24(44)20-14-18(29)4-7-21(20)42)25(45)40-27(35-26(36-40)33-8-13-41)39(16)15-22(43)34-19-5-2-17(3-6-19)28(30,31)32/h2-7,14,41-42H,8-13,15H2,1H3,(H,33,36)(H,34,43).
What are the key properties of 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?
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 has a molecular weight of 632.58 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).