2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H17F3N4O3 — CID 91957106

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCn2c(nnc2C(F)(F)F)C1c1ccccc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)20-26-25-18-17(13-4-2-1-3-5-13)27(8-9-28(18)20)19(29)14-6-7-15-16(12-14)31-11-10-30-15/h1-7,12,17H,8-11H2
InChIKeyLSDNKGJYIZVCRA-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.31
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91957106) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91957106
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCn2c(nnc2C(F)(F)F)C1c1ccccc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)20-26-25-18-17(13-4-2-1-3-5-13)27(8-9-28(18)20)19(29)14-6-7-15-16(12-14)31-11-10-30-15/h1-7,12,17H,8-11H2
InChIKeyLSDNKGJYIZVCRA-UHFFFAOYSA-N
XLogP3.31
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazabicyclo[3.2.2]nonan-4-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 171686576
2,3-dihydro-1,4-benzodioxin-6-yl-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 172657012
[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 91956917
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950416
[2-chloro-3-(trifluoromethyl)phenyl]-[(8S)-3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950414
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177
[2-(bromomethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 80659559

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91957106) is 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCn2c(nnc2C(F)(F)F)C1c1ccccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is LSDNKGJYIZVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)20-26-25-18-17(13-4-2-1-3-5-13)27(8-9-28(18)20)19(29)14-6-7-15-16(12-14)31-11-10-30-15/h1-7,12,17H,8-11H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 430.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91957106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).