methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate

C24H27F3N2O6 — CID 42691727

IUPACmethyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)CCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
InChIInChI=1S/C24H27F3N2O6/c1-33-23(32)4-2-3-22(31)29-11-9-28(10-12-29)14-19-13-20(30)21(16-34-19)35-15-17-5-7-18(8-6-17)24(25,26)27/h5-8,13,16H,2-4,9-12,14-15H2,1H3
InChIKeyBPJKVNSTMCSGJW-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.23
Rot. Bonds9

About methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate

methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate (PubChem CID 42691727) has the molecular formula C24H27F3N2O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
PubChem CID42691727
Molecular FormulaC24H27F3N2O6
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC Namemethyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)CCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
InChIInChI=1S/C24H27F3N2O6/c1-33-23(32)4-2-3-22(31)29-11-9-28(10-12-29)14-19-13-20(30)21(16-34-19)35-15-17-5-7-18(8-6-17)24(25,26)27/h5-8,13,16H,2-4,9-12,14-15H2,1H3
InChIKeyBPJKVNSTMCSGJW-UHFFFAOYSA-N
XLogP3.23
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate with MolForge

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Related Compounds

5-[(4-fluorophenyl)methoxy]-2-[(4-heptanoylpiperazin-1-yl)methyl]pyran-4-one
CID 46083985
2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46083977
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,2,3,3,4,4,4-heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]pyran-4-one
CID 46103432
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 98414262
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 46103527
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-[[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-tert-butylphenyl)methoxy]pyran-4-one
CID 46103505
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 7541840
methyl 6-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-6-oxohexanoate
CID 98408651
5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92762143
5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46103641

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate?
The IUPAC name of methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate (CID 42691727) is methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate?
The canonical SMILES for methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate is COC(=O)CCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1.
What is the InChIKey of methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate?
The InChIKey is BPJKVNSTMCSGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6/c1-33-23(32)4-2-3-22(31)29-11-9-28(10-12-29)14-19-13-20(30)21(16-34-19)35-15-17-5-7-18(8-6-17)24(25,26)27/h5-8,13,16H,2-4,9-12,14-15H2,1H3.
What are the key properties of methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate?
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate has a molecular weight of 496.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 42691727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).