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

C22H17F3N4O4 — CID 66928705

IUPACN-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2cc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)cn2)o1
InChIInChI=1S/C22H17F3N4O4/c1-12(30)18-7-6-17(33-18)11-29-10-16(9-26-29)28-21(31)19-20(32-13(2)27-19)14-4-3-5-15(8-14)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,31)
InChIKeyXLHMPQAVOBVYOF-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.96
Rot. Bonds6

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

N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 66928705) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID66928705
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC NameN-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)c1ccc(Cn2cc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)cn2)o1
InChIInChI=1S/C22H17F3N4O4/c1-12(30)18-7-6-17(33-18)11-29-10-16(9-26-29)28-21(31)19-20(32-13(2)27-19)14-4-3-5-15(8-14)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,31)
InChIKeyXLHMPQAVOBVYOF-UHFFFAOYSA-N
XLogP4.96
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 66928705) is N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CC(=O)c1ccc(Cn2cc(NC(=O)c3nc(C)oc3-c3cccc(C(F)(F)F)c3)cn2)o1.
What is the InChIKey of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XLHMPQAVOBVYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-12(30)18-7-6-17(33-18)11-29-10-16(9-26-29)28-21(31)19-20(32-13(2)27-19)14-4-3-5-15(8-14)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66928705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).