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

C17H12F6N2O3 — CID 16681866

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccco1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C17H12F6N2O3/c18-16(19,20)10-4-9(5-11(6-10)17(21,22)23)13-7-14(28-25-13)15(26)24-8-12-2-1-3-27-12/h1-6,14H,7-8H2,(H,24,26)
InChIKeyHQBLJGKDDOPGBS-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.13
Rot. Bonds4

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

3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16681866) has the molecular formula C17H12F6N2O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16681866
Molecular FormulaC17H12F6N2O3
Molecular Weight406.28 g/mol
Exact Mass406.08
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccco1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C17H12F6N2O3/c18-16(19,20)10-4-9(5-11(6-10)17(21,22)23)13-7-14(28-25-13)15(26)24-8-12-2-1-3-27-12/h1-6,14H,7-8H2,(H,24,26)
InChIKeyHQBLJGKDDOPGBS-UHFFFAOYSA-N
XLogP4.13
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16681866) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccco1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HQBLJGKDDOPGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O3/c18-16(19,20)10-4-9(5-11(6-10)17(21,22)23)13-7-14(28-25-13)15(26)24-8-12-2-1-3-27-12/h1-6,14H,7-8H2,(H,24,26).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16681866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).