3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C25H25F4N3O5 — CID 22220940

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1N1CCN(C(=O)CCc2cnoc2-c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O3.C2HF3O2/c1-29-21-5-3-2-4-20(21)26-12-14-27(15-13-26)22(28)11-8-18-16-25-30-23(18)17-6-9-19(24)10-7-17;3-2(4,5)1(6)7/h2-7,9-10,16H,8,11-15H2,1H3;(H,6,7)
InChIKeyOZKULQHLHRQLDF-UHFFFAOYSA-N
MW523.48 g/mol
LogP4.40
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22220940) has the molecular formula C25H25F4N3O5 and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22220940
Molecular FormulaC25H25F4N3O5
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1N1CCN(C(=O)CCc2cnoc2-c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O3.C2HF3O2/c1-29-21-5-3-2-4-20(21)26-12-14-27(15-13-26)22(28)11-8-18-16-25-30-23(18)17-6-9-19(24)10-7-17;3-2(4,5)1(6)7/h2-7,9-10,16H,8,11-15H2,1H3;(H,6,7)
InChIKeyOZKULQHLHRQLDF-UHFFFAOYSA-N
XLogP4.40
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 22220940) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is COc1ccccc1N1CCN(C(=O)CCc2cnoc2-c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OZKULQHLHRQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3.C2HF3O2/c1-29-21-5-3-2-4-20(21)26-12-14-27(15-13-26)22(28)11-8-18-16-25-30-23(18)17-6-9-19(24)10-7-17;3-2(4,5)1(6)7/h2-7,9-10,16H,8,11-15H2,1H3;(H,6,7).
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22220940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).