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

C19H20ClF4N3O4 — CID 22221046

IUPAC3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)CCc2cnoc2-c2ccc(F)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19ClFN3O2.C2HF3O2/c1-21-6-8-22(9-7-21)16(23)5-3-13-11-20-24-17(13)12-2-4-15(19)14(18)10-12;3-2(4,5)1(6)7/h2,4,10-11H,3,5-9H2,1H3;(H,6,7)
InChIKeyOAARKTZTCSPWMX-UHFFFAOYSA-N
MW465.83 g/mol
LogP3.47
Rot. Bonds4

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

3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22221046) has the molecular formula C19H20ClF4N3O4 and a molecular weight of 465.83 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22221046
Molecular FormulaC19H20ClF4N3O4
Molecular Weight465.83 g/mol
Exact Mass465.11
IUPAC Name3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)CCc2cnoc2-c2ccc(F)c(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19ClFN3O2.C2HF3O2/c1-21-6-8-22(9-7-21)16(23)5-3-13-11-20-24-17(13)12-2-4-15(19)14(18)10-12;3-2(4,5)1(6)7/h2,4,10-11H,3,5-9H2,1H3;(H,6,7)
InChIKeyOAARKTZTCSPWMX-UHFFFAOYSA-N
XLogP3.47
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 22221046) is 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)CCc2cnoc2-c2ccc(F)c(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OAARKTZTCSPWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2.C2HF3O2/c1-21-6-8-22(9-7-21)16(23)5-3-13-11-20-24-17(13)12-2-4-15(19)14(18)10-12;3-2(4,5)1(6)7/h2,4,10-11H,3,5-9H2,1H3;(H,6,7).
What are the key properties of 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.83 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).