2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C32H45F3N2O4 — CID 46103386

IUPAC2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
InChIInChI=1S/C32H45F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(39)37-20-18-36(19-21-37)23-28-22-29(38)30(25-40-28)41-24-26-14-16-27(17-15-26)32(33,34)35/h14-17,22,25H,2-13,18-21,23-24H2,1H3
InChIKeyHIFJLBBNZOAICN-UHFFFAOYSA-N
MW578.72 g/mol
LogP7.58
Rot. Bonds17

About 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 46103386) has the molecular formula C32H45F3N2O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID46103386
Molecular FormulaC32H45F3N2O4
Molecular Weight578.72 g/mol
Exact Mass578.33
IUPAC Name2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
InChIInChI=1S/C32H45F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(39)37-20-18-36(19-21-37)23-28-22-29(38)30(25-40-28)41-24-26-14-16-27(17-15-26)32(33,34)35/h14-17,22,25H,2-13,18-21,23-24H2,1H3
InChIKeyHIFJLBBNZOAICN-UHFFFAOYSA-N
XLogP7.58
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one with MolForge

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Related Compounds

ethyl 4-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperazine-1-carboxylate
CID 42227175
5-((4-fluorobenzyl)oxy)-2-(4-methylpiperidine-1-carbonyl)-4H-pyran-4-one
CID 42227168
2-(4-acetylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-4H-pyran-4-one
CID 42227276
1-(5-((4-fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carbonyl)piperidine-4-carboxamide
CID 42227297
5-[(3,5-Dimethylphenyl)methoxy]-2-{[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083925
5-[(3,5-Dimethylphenyl)methoxy]-2-({4-[4-fluoro-3-(trifluoromethyl)benzoyl]piperazin-1-YL}methyl)-4H-pyran-4-one
CID 46083956
5-[(4-Fluorobenzyl)oxy]-2-[(4-{[(2-isopropyl-5-methylcyclohexyl)oxy]acetyl}piperazin-1-YL)methyl]-4H-pyran-4-one
CID 46083974
Methyl 8-[4-({5-[(4-fluorophenyl)methoxy]-4-oxo-4H-pyran-2-YL}methyl)piperazin-1-YL]-8-oxooctanoate
CID 46083981
5-[(4-Fluorophenyl)methoxy]-2-{[4-(3-phenylpropanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083982
5-[(4-Fluorophenyl)methoxy]-2-{[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083988
5-[(4-Fluorophenyl)methoxy]-2-{[4-(undec-10-enoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083990
5-[(4-Fluorophenyl)methoxy]-2-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]pyran-4-one
CID 46083991

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 46103386) is 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is CCCCCCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1.
What is the InChIKey of 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is HIFJLBBNZOAICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-31(39)37-20-18-36(19-21-37)23-28-22-29(38)30(25-40-28)41-24-26-14-16-27(17-15-26)32(33,34)35/h14-17,22,25H,2-13,18-21,23-24H2,1H3.
What are the key properties of 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 578.72 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tetradecanoylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 46103386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).