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

C30H26F4N6O2 — CID 58096142

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCN3CCn4nc(C(F)(F)F)nc4C3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H26F4N6O2/c1-18-5-6-22(23(31)12-18)19-13-20(25-16-27(42-38-25)24-4-2-3-8-35-24)15-21(14-19)26(41)7-9-39-10-11-40-28(17-39)36-29(37-40)30(32,33)34/h2-6,8,12-15,27H,7,9-11,16-17H2,1H3
InChIKeyWOPFWWHYDFOPIC-UHFFFAOYSA-N
MW578.57 g/mol
LogP5.76
Rot. Bonds7

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

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 58096142) has the molecular formula C30H26F4N6O2 and a molecular weight of 578.57 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID58096142
Molecular FormulaC30H26F4N6O2
Molecular Weight578.57 g/mol
Exact Mass578.21
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCN3CCn4nc(C(F)(F)F)nc4C3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H26F4N6O2/c1-18-5-6-22(23(31)12-18)19-13-20(25-16-27(42-38-25)24-4-2-3-8-35-24)15-21(14-19)26(41)7-9-39-10-11-40-28(17-39)36-29(37-40)30(32,33)34/h2-6,8,12-15,27H,7,9-11,16-17H2,1H3
InChIKeyWOPFWWHYDFOPIC-UHFFFAOYSA-N
XLogP5.76
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one (CID 58096142) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one is Cc1ccc(-c2cc(C(=O)CCN3CCn4nc(C(F)(F)F)nc4C3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is WOPFWWHYDFOPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O2/c1-18-5-6-22(23(31)12-18)19-13-20(25-16-27(42-38-25)24-4-2-3-8-35-24)15-21(14-19)26(41)7-9-39-10-11-40-28(17-39)36-29(37-40)30(32,33)34/h2-6,8,12-15,27H,7,9-11,16-17H2,1H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 578.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 58096142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).