N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C19H13F3N2O4 — CID 84549577

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F3N2O4/c20-19(21,22)13-4-2-12(3-5-13)18-24-14(9-26-18)17(25)23-8-11-1-6-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,23,25)
InChIKeyFAARINXIQXUBKJ-UHFFFAOYSA-N
MW390.32 g/mol
LogP4.02
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 84549577) has the molecular formula C19H13F3N2O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID84549577
Molecular FormulaC19H13F3N2O4
Molecular Weight390.32 g/mol
Exact Mass390.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1coc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F3N2O4/c20-19(21,22)13-4-2-12(3-5-13)18-24-14(9-26-18)17(25)23-8-11-1-6-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,23,25)
InChIKeyFAARINXIQXUBKJ-UHFFFAOYSA-N
XLogP4.02
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 84549577) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1coc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FAARINXIQXUBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4/c20-19(21,22)13-4-2-12(3-5-13)18-24-14(9-26-18)17(25)23-8-11-1-6-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 390.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 84549577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).