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

C25H25F4N3O4 — CID 22221025

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CCN(C(=O)CCc2cnoc2-c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O2.C2HF3O2/c1-17-4-2-3-5-21(17)26-12-14-27(15-13-26)22(28)11-8-19-16-25-29-23(19)18-6-9-20(24)10-7-18;3-2(4,5)1(6)7/h2-7,9-10,16H,8,11-15H2,1H3;(H,6,7)
InChIKeyUIAOSILMTXVAGU-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.70
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22221025) has the molecular formula C25H25F4N3O4 and a molecular weight of 507.48 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)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-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22221025
Molecular FormulaC25H25F4N3O4
Molecular Weight507.48 g/mol
Exact Mass507.18
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CCN(C(=O)CCc2cnoc2-c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O2.C2HF3O2/c1-17-4-2-3-5-21(17)26-12-14-27(15-13-26)22(28)11-8-19-16-25-29-23(19)18-6-9-20(24)10-7-18;3-2(4,5)1(6)7/h2-7,9-10,16H,8,11-15H2,1H3;(H,6,7)
InChIKeyUIAOSILMTXVAGU-UHFFFAOYSA-N
XLogP4.70
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-(2,4-difluorophenyl)isoxazol-3-yl)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
CID 30850481
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]ethanone
CID 16878805
1-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-(5-(4-fluorophenyl)isoxazol-3-yl)ethanone
CID 16878806
N-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10163049
N-benzyl-N-[2-(dimethylamino)ethyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10222328
N-[3-(N-methylanilino)propyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 17857557
N-[3-(N-methylanilino)propyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide
CID 17857558
1-(4-Benzhydrylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 17857763
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 17857786
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide
CID 17857787
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
N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22220945

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)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-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 22221025) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)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-methylphenyl)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-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is Cc1ccccc1N1CCN(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-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UIAOSILMTXVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2.C2HF3O2/c1-17-4-2-3-5-21(17)26-12-14-27(15-13-26)22(28)11-8-19-16-25-29-23(19)18-6-9-20(24)10-7-18;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-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 507.48 g/mol, XLogP of 4.70, 5 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-(2-methylphenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).