2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C27H25F3N2O6 — CID 98414262

IUPAC2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
InChIInChI=1S/C27H25F3N2O6/c28-27(29,30)19-7-5-18(6-8-19)15-36-24-16-35-20(13-21(24)33)14-31-9-11-32(12-10-31)26(34)25-17-37-22-3-1-2-4-23(22)38-25/h1-8,13,16,25H,9-12,14-15,17H2/t25-/m0/s1
InChIKeyKHNIWGLWRBYXJF-VWLOTQADSA-N
MW530.50 g/mol
LogP3.72
Rot. Bonds6

About 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 98414262) has the molecular formula C27H25F3N2O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID98414262
Molecular FormulaC27H25F3N2O6
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC Name2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1
InChIInChI=1S/C27H25F3N2O6/c28-27(29,30)19-7-5-18(6-8-19)15-36-24-16-35-20(13-21(24)33)14-31-9-11-32(12-10-31)26(34)25-17-37-22-3-1-2-4-23(22)38-25/h1-8,13,16,25H,9-12,14-15,17H2/t25-/m0/s1
InChIKeyKHNIWGLWRBYXJF-VWLOTQADSA-N
XLogP3.72
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one with MolForge

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Related Compounds

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
5-[(2-chlorophenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92761669
methyl 5-oxo-5-[4-[[4-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-2-yl]methyl]piperazin-1-yl]pentanoate
CID 42691727
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 7541840
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
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one
CID 46083977
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
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 66726964
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 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) is 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2cc(=O)c(OCc3ccc(C(F)(F)F)cc3)co2)CC1.
What is the InChIKey of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is KHNIWGLWRBYXJF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25F3N2O6/c28-27(29,30)19-7-5-18(6-8-19)15-36-24-16-35-20(13-21(24)33)14-31-9-11-32(12-10-31)26(34)25-17-37-22-3-1-2-4-23(22)38-25/h1-8,13,16,25H,9-12,14-15,17H2/t25-/m0/s1.
What are the key properties of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 530.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 98414262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).