2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

C30H32F3N7O3 — CID 58563313

IUPAC2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cccc(OC(F)(F)F)c5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C30H32F3N7O3/c1-3-42-12-11-38-7-9-39(10-8-38)25-15-24(18-34-19-25)27-20-40(37-36-27)28-13-22(17-35-21(28)2)14-29(41)23-5-4-6-26(16-23)43-30(31,32)33/h4-6,13,15-20H,3,7-12,14H2,1-2H3
InChIKeyLBYNXMDXQMHDGQ-UHFFFAOYSA-N
MW595.63 g/mol
LogP4.52
Rot. Bonds11

About 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563313) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID58563313
Molecular FormulaC30H32F3N7O3
Molecular Weight595.63 g/mol
Exact Mass595.25
IUPAC Name2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cccc(OC(F)(F)F)c5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C30H32F3N7O3/c1-3-42-12-11-38-7-9-39(10-8-38)25-15-24(18-34-19-25)27-20-40(37-36-27)28-13-22(17-35-21(28)2)14-29(41)23-5-4-6-26(16-23)43-30(31,32)33/h4-6,13,15-20H,3,7-12,14H2,1-2H3
InChIKeyLBYNXMDXQMHDGQ-UHFFFAOYSA-N
XLogP4.52
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

[4-[[4-(2,2,2-Trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-3-pyridinyl]methanone
CID 168291273
2-(1,1-difluoropropyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 90456865
US11787810, Example 41
CID 162359391
(3-isopropoxyphenyl){1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}methanone
CID 16190543
(3-methoxyphenyl)(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone
CID 16191268
(E)-1-(4-(((1-(3-methoxybenzyl)-1H-1,2,3-triazol-4-yl)-methyl)amino)phenyl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 132969045
(3-Methoxyphenyl)-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]methanone
CID 72548222
[5-[3-Fluoro-5-(trifluoromethoxy)phenyl]-1-(3-pyridyl)pyrazol-3-yl]-morpholino-methanone
CID 86574669
US12370182, Example 37
CID 146468983
(3-Methoxyphenyl)-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]methanone
CID 72548453
4-[1-[6-(5-Methoxy-3-pyridinyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172454427
[4-(4-Fluorophenyl)-5-pyridin-4-yltriazol-1-yl]-(3-methoxyphenyl)methanone
CID 10177402

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (CID 58563313) is 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is CCOCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cccc(OC(F)(F)F)c5)cnc4C)nn3)c2)CC1.
What is the InChIKey of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is LBYNXMDXQMHDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-3-42-12-11-38-7-9-39(10-8-38)25-15-24(18-34-19-25)27-20-40(37-36-27)28-13-22(17-35-21(28)2)14-29(41)23-5-4-6-26(16-23)43-30(31,32)33/h4-6,13,15-20H,3,7-12,14H2,1-2H3.
What are the key properties of 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 595.63 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).