(1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

C19H14F3N3O3 — CID 91151005

IUPAC(1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OC1CN(c2ccccn2)C1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)16-15(24-17(28-16)12-6-2-1-3-7-12)18(26)27-13-10-25(11-13)14-8-4-5-9-23-14/h1-9,13H,10-11H2
InChIKeyKTBVZPVAGPIADQ-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.80
Rot. Bonds4

About (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

(1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (PubChem CID 91151005) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
PubChem CID91151005
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name(1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
SMILESO=C(OC1CN(c2ccccn2)C1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O3/c20-19(21,22)16-15(24-17(28-16)12-6-2-1-3-7-12)18(26)27-13-10-25(11-13)14-8-4-5-9-23-14/h1-9,13H,10-11H2
InChIKeyKTBVZPVAGPIADQ-UHFFFAOYSA-N
XLogP3.80
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (CID 91151005) is (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is O=C(OC1CN(c2ccccn2)C1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is KTBVZPVAGPIADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c20-19(21,22)16-15(24-17(28-16)12-6-2-1-3-7-12)18(26)27-13-10-25(11-13)14-8-4-5-9-23-14/h1-9,13H,10-11H2.
What are the key properties of (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?
(1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 389.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-2-ylazetidin-3-yl) 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 91151005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).