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

C28H22F4N6O2 — CID 58096100

IUPAC[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCn4nc(C(F)(F)F)nc4C3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C28H22F4N6O2/c1-16-5-6-20(21(29)10-16)17-11-18(23-14-24(40-36-23)22-4-2-3-7-33-22)13-19(12-17)26(39)37-8-9-38-25(15-37)34-27(35-38)28(30,31)32/h2-7,10-13,24H,8-9,14-15H2,1H3
InChIKeyABCBTGHQXVOANV-UHFFFAOYSA-N
MW550.52 g/mol
LogP5.33
Rot. Bonds4

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

[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone (PubChem CID 58096100) has the molecular formula C28H22F4N6O2 and a molecular weight of 550.52 g/mol. Its IUPAC name is [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
PubChem CID58096100
Molecular FormulaC28H22F4N6O2
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCn4nc(C(F)(F)F)nc4C3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C28H22F4N6O2/c1-16-5-6-20(21(29)10-16)17-11-18(23-14-24(40-36-23)22-4-2-3-7-33-22)13-19(12-17)26(39)37-8-9-38-25(15-37)34-27(35-38)28(30,31)32/h2-7,10-13,24H,8-9,14-15H2,1H3
InChIKeyABCBTGHQXVOANV-UHFFFAOYSA-N
XLogP5.33
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone?
The IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone (CID 58096100) is [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone?
The canonical SMILES for [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCn4nc(C(F)(F)F)nc4C3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone?
The InChIKey is ABCBTGHQXVOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2/c1-16-5-6-20(21(29)10-16)17-11-18(23-14-24(40-36-23)22-4-2-3-7-33-22)13-19(12-17)26(39)37-8-9-38-25(15-37)34-27(35-38)28(30,31)32/h2-7,10-13,24H,8-9,14-15H2,1H3.
What are the key properties of [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone?
[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone has a molecular weight of 550.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 58096100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).