5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C19H18F3N3O5 — CID 57383747

IUPAC5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCCc1ccncc1)c1cc(-c2ccco2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O3.C2HF3O2/c21-17(14-12-16(23-20-14)15-5-3-11-22-15)19-8-2-1-4-13-6-9-18-10-7-13;3-2(4,5)1(6)7/h3,5-7,9-12H,1-2,4,8H2,(H,19,21);(H,6,7)
InChIKeyNSSUGZTWQJDBMH-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.72
Rot. Bonds7

About 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 57383747) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID57383747
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCCc1ccncc1)c1cc(-c2ccco2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N3O3.C2HF3O2/c21-17(14-12-16(23-20-14)15-5-3-11-22-15)19-8-2-1-4-13-6-9-18-10-7-13;3-2(4,5)1(6)7/h3,5-7,9-12H,1-2,4,8H2,(H,19,21);(H,6,7)
InChIKeyNSSUGZTWQJDBMH-UHFFFAOYSA-N
XLogP3.72
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(furan-2-yl)-N-(2-pyridin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 24720451
5-(furan-2-yl)-N-methyl-N-(2-pyridin-4-ylethyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 57383733
1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-4-pyridin-4-ylbutan-1-one
CID 58128735
5-(furan-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 24739766
N-[3-(N-ethylanilino)propyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 24667471
5-(furan-2-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 110307679
5-(furan-2-yl)-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide
CID 15995731
5-(furan-2-yl)-N-(2-methylsulfonylethyl)-1,2-oxazole-3-carboxamide
CID 110357164
ethane;5-(furan-2-yl)-N-(2-imidazol-1-ylethyl)-1,2-oxazole-3-carboxamide
CID 166135908
5-(furan-2-yl)-N-[2-(N-methylanilino)ethyl]-1,2-oxazole-3-carboxamide
CID 24668034
5-(furan-2-yl)-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 90541394
N-(3,3-difluoro-2-hydroxypropyl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 103770495

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 57383747) is 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCCCc1ccncc1)c1cc(-c2ccco2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSSUGZTWQJDBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.C2HF3O2/c21-17(14-12-16(23-20-14)15-5-3-11-22-15)19-8-2-1-4-13-6-9-18-10-7-13;3-2(4,5)1(6)7/h3,5-7,9-12H,1-2,4,8H2,(H,19,21);(H,6,7).
What are the key properties of 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 425.36 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-N-(4-pyridin-4-ylbutyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57383747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).