2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C34H37F3N8O5 — CID 166140849

IUPAC2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3OC)CC2)c(=O)n2nc(C3=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H37F3N8O5/c1-4-25-29(42-16-18-43(19-17-42)31(47)28-26(50-3)6-5-15-38-28)32(48)45-33(40-30(41-45)21-7-13-24(49-2)14-8-21)44(25)20-27(46)39-23-11-9-22(10-12-23)34(35,36)37/h5-7,9-12,15,24H,4,8,13-14,16-20H2,1-3H3,(H,39,46)
InChIKeyWMXKTVXQKXGLLO-UHFFFAOYSA-N
MW694.72 g/mol
LogP4.06
Rot. Bonds9

About 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140849) has the molecular formula C34H37F3N8O5 and a molecular weight of 694.72 g/mol. Its IUPAC name is 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140849
Molecular FormulaC34H37F3N8O5
Molecular Weight694.72 g/mol
Exact Mass694.28
IUPAC Name2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncccc3OC)CC2)c(=O)n2nc(C3=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H37F3N8O5/c1-4-25-29(42-16-18-43(19-17-42)31(47)28-26(50-3)6-5-15-38-28)32(48)45-33(40-30(41-45)21-7-13-24(49-2)14-8-21)44(25)20-27(46)39-23-11-9-22(10-12-23)34(35,36)37/h5-7,9-12,15,24H,4,8,13-14,16-20H2,1-3H3,(H,39,46)
InChIKeyWMXKTVXQKXGLLO-UHFFFAOYSA-N
XLogP4.06
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-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

Werner syndrome RecQ helicase-IN-4
CID 166140592
N-[3-[5-[5-(difluoromethoxy)-2-pyridinyl]-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
CID 146282513
US11878973, Example 14b
CID 166140452
US11878973, Example 73
CID 166140455
US11878973, Example 55
CID 166140471
US11878973, Example 68
CID 166140497
US11878973, Example 22
CID 166140513
US11878973, Example 91
CID 166140518
US11878973, Example 67
CID 166140525
US11878973, Example 134
CID 166140526
US11878973, Example 135
CID 166140528
US11878973, Example 83
CID 166140531

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 166140849) is 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-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-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3ncccc3OC)CC2)c(=O)n2nc(C3=CCC(OC)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WMXKTVXQKXGLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O5/c1-4-25-29(42-16-18-43(19-17-42)31(47)28-26(50-3)6-5-15-38-28)32(48)45-33(40-30(41-45)21-7-13-24(49-2)14-8-21)44(25)20-27(46)39-23-11-9-22(10-12-23)34(35,36)37/h5-7,9-12,15,24H,4,8,13-14,16-20H2,1-3H3,(H,39,46).
What are the key properties of 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 694.72 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-(4-methoxycyclohexen-1-yl)-6-[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).