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

C22H19F6N3O4 — CID 22221397

IUPACN-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NCCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F3N3O2.C2HF3O2/c21-20(22,23)17-6-3-15(4-7-17)19-16(13-26-28-19)5-8-18(27)25-11-9-14-2-1-10-24-12-14;3-2(4,5)1(6)7/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,25,27);(H,6,7)
InChIKeyGHOHETVJPLMBLS-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.68
Rot. Bonds7

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

N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22221397) has the molecular formula C22H19F6N3O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID22221397
Molecular FormulaC22H19F6N3O4
Molecular Weight503.40 g/mol
Exact Mass503.13
IUPAC NameN-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NCCc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F3N3O2.C2HF3O2/c21-20(22,23)17-6-3-15(4-7-17)19-16(13-26-28-19)5-8-18(27)25-11-9-14-2-1-10-24-12-14;3-2(4,5)1(6)7/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,25,27);(H,6,7)
InChIKeyGHOHETVJPLMBLS-UHFFFAOYSA-N
XLogP4.68
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221415
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 22221075
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 30768847
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N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221461
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CID 110410890
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CID 36873268
N-butyl-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221434
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 22221397) is N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NCCc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GHOHETVJPLMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2.C2HF3O2/c21-20(22,23)17-6-3-15(4-7-17)19-16(13-26-28-19)5-8-18(27)25-11-9-14-2-1-10-24-12-14;3-2(4,5)1(6)7/h1-4,6-7,10,12-13H,5,8-9,11H2,(H,25,27);(H,6,7).
What are the key properties of N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.40 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).