N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

C25H26F4N4O4 — CID 22221461

IUPACN-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NN1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25FN4O2.C2HF3O2/c24-21-9-6-19(7-10-21)23-20(16-25-30-23)8-11-22(29)26-28-14-12-27(13-15-28)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,9-10,16H,8,11-15,17H2,(H,26,29);(H,6,7)
InChIKeyLWBCNEFBJNLRGG-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.90
Rot. Bonds7

About N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22221461) has the molecular formula C25H26F4N4O4 and a molecular weight of 522.50 g/mol. Its IUPAC name is N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID22221461
Molecular FormulaC25H26F4N4O4
Molecular Weight522.50 g/mol
Exact Mass522.19
IUPAC NameN-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NN1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25FN4O2.C2HF3O2/c24-21-9-6-19(7-10-21)23-20(16-25-30-23)8-11-22(29)26-28-14-12-27(13-15-28)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,9-10,16H,8,11-15,17H2,(H,26,29);(H,6,7)
InChIKeyLWBCNEFBJNLRGG-UHFFFAOYSA-N
XLogP3.90
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[2-(dimethylamino)ethyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10222328
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-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22220945
3-[5-(4-Fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 22220961
N-[3-[bis(2-hydroxyethyl)amino]propyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22220964
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
3-[5-(4-Fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 22220970
N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22220984
3-[5-(4-Fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 22220996
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
N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221033
N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide
CID 22221034

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 22221461) is N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)NN1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LWBCNEFBJNLRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.C2HF3O2/c24-21-9-6-19(7-10-21)23-20(16-25-30-23)8-11-22(29)26-28-14-12-27(13-15-28)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,9-10,16H,8,11-15,17H2,(H,26,29);(H,6,7).
What are the key properties of N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).