3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H19FN4O3 — CID 16677279

IUPAC3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1C(c2ccc(F)cc2)=NOC1C(=O)NCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H19FN4O3/c1-13-18(14-7-9-16(22)10-8-14)25-29-19(13)21(27)23-12-11-17-24-20(26-28-17)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,23,27)
InChIKeyBUKIHZPVIQJFQY-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.97
Rot. Bonds6

About 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16677279) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16677279
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC1C(c2ccc(F)cc2)=NOC1C(=O)NCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C21H19FN4O3/c1-13-18(14-7-9-16(22)10-8-14)25-29-19(13)21(27)23-12-11-17-24-20(26-28-17)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,23,27)
InChIKeyBUKIHZPVIQJFQY-UHFFFAOYSA-N
XLogP2.97
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16677279) is 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CC1C(c2ccc(F)cc2)=NOC1C(=O)NCCc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BUKIHZPVIQJFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-18(14-7-9-16(22)10-8-14)25-29-19(13)21(27)23-12-11-17-24-20(26-28-17)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,23,27).
What are the key properties of 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16677279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).