3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde

C21H12F3N3O3 — CID 86669910

IUPAC3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCc1c-2noc1-c1onc(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C21H12F3N3O3/c22-21(23,24)16-18(15-3-1-2-8-25-15)27-30-20(16)19-14-7-5-12-9-11(10-28)4-6-13(12)17(14)26-29-19/h1-4,6,8-10H,5,7H2
InChIKeyZIPVKTQXFZVRAE-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.99
Rot. Bonds3

About 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde

3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde (PubChem CID 86669910) has the molecular formula C21H12F3N3O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
PubChem CID86669910
Molecular FormulaC21H12F3N3O3
Molecular Weight411.34 g/mol
Exact Mass411.08
IUPAC Name3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)CCc1c-2noc1-c1onc(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C21H12F3N3O3/c22-21(23,24)16-18(15-3-1-2-8-25-15)27-30-20(16)19-14-7-5-12-9-11(10-28)4-6-13(12)17(14)26-29-19/h1-4,6,8-10H,5,7H2
InChIKeyZIPVKTQXFZVRAE-UHFFFAOYSA-N
XLogP4.99
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The IUPAC name of 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde (CID 86669910) is 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde.
What is the SMILES notation for 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The canonical SMILES for 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde is O=Cc1ccc2c(c1)CCc1c-2noc1-c1onc(-c2ccccn2)c1C(F)(F)F.
What is the InChIKey of 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
The InChIKey is ZIPVKTQXFZVRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3/c22-21(23,24)16-18(15-3-1-2-8-25-15)27-30-20(16)19-14-7-5-12-9-11(10-28)4-6-13(12)17(14)26-29-19/h1-4,6,8-10H,5,7H2.
What are the key properties of 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde?
3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde has a molecular weight of 411.34 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazole-7-carbaldehyde is sourced from PubChem (CID 86669910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).