N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C20H14F3N5O4 — CID 42645554

IUPACN-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C20H14F3N5O4/c1-11(29)15-6-5-14(32-15)9-28-25-8-16(27-28)26-19(30)17-18(31-10-24-17)12-3-2-4-13(7-12)20(21,22)23/h2-8,10H,9H2,1H3,(H,26,27,30)
InChIKeyWJLBNYZSTTYUOZ-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.05
Rot. Bonds6

About N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 42645554) has the molecular formula C20H14F3N5O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID42645554
Molecular FormulaC20H14F3N5O4
Molecular Weight445.36 g/mol
Exact Mass445.10
IUPAC NameN-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(C(F)(F)F)c3)n2)o1
InChIInChI=1S/C20H14F3N5O4/c1-11(29)15-6-5-14(32-15)9-28-25-8-16(27-28)26-19(30)17-18(31-10-24-17)12-3-2-4-13(7-12)20(21,22)23/h2-8,10H,9H2,1H3,(H,26,27,30)
InChIKeyWJLBNYZSTTYUOZ-UHFFFAOYSA-N
XLogP4.05
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 42645554) is N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2ncc(NC(=O)c3ncoc3-c3cccc(C(F)(F)F)c3)n2)o1.
What is the InChIKey of N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WJLBNYZSTTYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4/c1-11(29)15-6-5-14(32-15)9-28-25-8-16(27-28)26-19(30)17-18(31-10-24-17)12-3-2-4-13(7-12)20(21,22)23/h2-8,10H,9H2,1H3,(H,26,27,30).
What are the key properties of N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42645554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).