2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

C31H30ClF3N8O6 — CID 166140487

IUPAC2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=COCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C31H30ClF3N8O6/c1-3-21-25(40-8-10-41(11-9-40)28(46)24-26(45)19(32)6-7-36-24)29(47)43-30(38-27(39-43)22-16-48-12-13-49-22)42(21)15-23(44)37-20-5-4-18(14-17(20)2)31(33,34)35/h4-7,14,16,45H,3,8-13,15H2,1-2H3,(H,37,44)
InChIKeyYFSDGOSUNNVUQI-UHFFFAOYSA-N
MW703.08 g/mol
LogP3.48
Rot. Bonds7

About 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140487) has the molecular formula C31H30ClF3N8O6 and a molecular weight of 703.08 g/mol. Its IUPAC name is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140487
Molecular FormulaC31H30ClF3N8O6
Molecular Weight703.08 g/mol
Exact Mass702.19
IUPAC Name2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=COCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C31H30ClF3N8O6/c1-3-21-25(40-8-10-41(11-9-40)28(46)24-26(45)19(32)6-7-36-24)29(47)43-30(38-27(39-43)22-16-48-12-13-49-22)42(21)15-23(44)37-20-5-4-18(14-17(20)2)31(33,34)35/h4-7,14,16,45H,3,8-13,15H2,1-2H3,(H,37,44)
InChIKeyYFSDGOSUNNVUQI-UHFFFAOYSA-N
XLogP3.48
TPSA156.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.08
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140487) is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=COCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YFSDGOSUNNVUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N8O6/c1-3-21-25(40-8-10-41(11-9-40)28(46)24-26(45)19(32)6-7-36-24)29(47)43-30(38-27(39-43)22-16-48-12-13-49-22)42(21)15-23(44)37-20-5-4-18(14-17(20)2)31(33,34)35/h4-7,14,16,45H,3,8-13,15H2,1-2H3,(H,37,44).
What are the key properties of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 703.08 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-dioxin-5-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).