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

C27H27F4N3O4 — CID 22220968

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26FN3O2.C2HF3O2/c26-23-11-8-21(9-12-23)25-22(19-27-31-25)10-13-24(30)29-17-15-28(16-18-29)14-4-7-20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-9,11-12,19H,10,13-18H2;(H,6,7)/b7-4+;
InChIKeyADEBHWODMAVFGN-KQGICBIGSA-N
MW533.52 g/mol
LogP4.90
Rot. Bonds7

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

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22220968) has the molecular formula C27H27F4N3O4 and a molecular weight of 533.52 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22220968
Molecular FormulaC27H27F4N3O4
Molecular Weight533.52 g/mol
Exact Mass533.19
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26FN3O2.C2HF3O2/c26-23-11-8-21(9-12-23)25-22(19-27-31-25)10-13-24(30)29-17-15-28(16-18-29)14-4-7-20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-9,11-12,19H,10,13-18H2;(H,6,7)/b7-4+;
InChIKeyADEBHWODMAVFGN-KQGICBIGSA-N
XLogP4.90
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 22220968) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ADEBHWODMAVFGN-KQGICBIGSA-N. The full InChI is InChI=1S/C25H26FN3O2.C2HF3O2/c26-23-11-8-21(9-12-23)25-22(19-27-31-25)10-13-24(30)29-17-15-28(16-18-29)14-4-7-20-5-2-1-3-6-20;3-2(4,5)1(6)7/h1-9,11-12,19H,10,13-18H2;(H,6,7)/b7-4+;.
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 533.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 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]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22220968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).