3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C20H17F4N3O4 — CID 22221415

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NCc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN3O2.C2HF3O2/c19-16-4-1-14(2-5-16)18-15(12-22-24-18)3-6-17(23)21-11-13-7-9-20-10-8-13;3-2(4,5)1(6)7/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,23);(H,6,7)
InChIKeyXNHHZAASNIHPJJ-UHFFFAOYSA-N
MW439.37 g/mol
LogP3.76
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22221415) has the molecular formula C20H17F4N3O4 and a molecular weight of 439.37 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID22221415
Molecular FormulaC20H17F4N3O4
Molecular Weight439.37 g/mol
Exact Mass439.12
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NCc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN3O2.C2HF3O2/c19-16-4-1-14(2-5-16)18-15(12-22-24-18)3-6-17(23)21-11-13-7-9-20-10-8-13;3-2(4,5)1(6)7/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,23);(H,6,7)
InChIKeyXNHHZAASNIHPJJ-UHFFFAOYSA-N
XLogP3.76
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 22221075
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221198
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221387
N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221397
N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221461
N-butyl-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221434
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 22221309
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 22221388
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221453
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 139920480
4,4,4-trifluoro-N-(pyridin-4-ylmethyl)butanamide
CID 154583502
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 139968662

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 22221415) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)NCc1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XNHHZAASNIHPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2.C2HF3O2/c19-16-4-1-14(2-5-16)18-15(12-22-24-18)3-6-17(23)21-11-13-7-9-20-10-8-13;3-2(4,5)1(6)7/h1-2,4-5,7-10,12H,3,6,11H2,(H,21,23);(H,6,7).
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).