N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide

C25H21F3N2O4 — CID 135151976

IUPACN,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide
SMILESCN(C)C(=O)c1ccc(COc2coc(Cn3cc4ccc(C(F)(F)F)cc4c3)cc2=O)cc1
InChIInChI=1S/C25H21F3N2O4/c1-29(2)24(32)17-5-3-16(4-6-17)14-34-23-15-33-21(10-22(23)31)13-30-11-18-7-8-20(25(26,27)28)9-19(18)12-30/h3-12,15H,13-14H2,1-2H3
InChIKeyGTKWEARCKFRACY-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.94
Rot. Bonds6

About N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide

N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide (PubChem CID 135151976) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide
PubChem CID135151976
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC NameN,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide
SMILESCN(C)C(=O)c1ccc(COc2coc(Cn3cc4ccc(C(F)(F)F)cc4c3)cc2=O)cc1
InChIInChI=1S/C25H21F3N2O4/c1-29(2)24(32)17-5-3-16(4-6-17)14-34-23-15-33-21(10-22(23)31)13-30-11-18-7-8-20(25(26,27)28)9-19(18)12-30/h3-12,15H,13-14H2,1-2H3
InChIKeyGTKWEARCKFRACY-UHFFFAOYSA-N
XLogP4.94
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135152138
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one
CID 135152101
2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
CID 154989493
5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
CID 135152238
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
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 4586138
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
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide (CID 135151976) is N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide is CN(C)C(=O)c1ccc(COc2coc(Cn3cc4ccc(C(F)(F)F)cc4c3)cc2=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide?
The InChIKey is GTKWEARCKFRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-29(2)24(32)17-5-3-16(4-6-17)14-34-23-15-33-21(10-22(23)31)13-30-11-18-7-8-20(25(26,27)28)9-19(18)12-30/h3-12,15H,13-14H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide?
N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide has a molecular weight of 470.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide is sourced from PubChem (CID 135151976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).