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

C21H19F4N3O4 — CID 22221198

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NCCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3O2.C2HF3O2/c20-17-6-3-15(4-7-17)19-16(13-23-25-19)5-8-18(24)22-11-9-14-2-1-10-21-12-14;3-2(4,5)1(6)7/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,22,24);(H,6,7)
InChIKeyTUNLNBWQZPPHDO-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.80
Rot. Bonds7

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

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22221198) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID22221198
Molecular FormulaC21H19F4N3O4
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NCCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN3O2.C2HF3O2/c20-17-6-3-15(4-7-17)19-16(13-23-25-19)5-8-18(24)22-11-9-14-2-1-10-21-12-14;3-2(4,5)1(6)7/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,22,24);(H,6,7)
InChIKeyTUNLNBWQZPPHDO-UHFFFAOYSA-N
XLogP3.80
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221397
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221415
N-butyl-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221434
N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221461
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221453
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-(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
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-pyridin-3-ylethyl)acetamide
CID 55555065
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 30768847
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 22221198) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)NCCc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is TUNLNBWQZPPHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2.C2HF3O2/c20-17-6-3-15(4-7-17)19-16(13-23-25-19)5-8-18(24)22-11-9-14-2-1-10-21-12-14;3-2(4,5)1(6)7/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,22,24);(H,6,7).
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.39 g/mol, XLogP of 3.80, 7 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-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).