3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C23H23F3N4O3 — CID 3243472

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C23H23F3N4O3/c1-32-19-7-5-16(6-8-19)22-27-20(33-28-22)9-10-21(31)30-13-11-29(12-14-30)18-4-2-3-17(15-18)23(24,25)26/h2-8,15H,9-14H2,1H3
InChIKeyVVSHNSYOXKOTJU-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.05
Rot. Bonds6

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 3243472) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID3243472
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C23H23F3N4O3/c1-32-19-7-5-16(6-8-19)22-27-20(33-28-22)9-10-21(31)30-13-11-29(12-14-30)18-4-2-3-17(15-18)23(24,25)26/h2-8,15H,9-14H2,1H3
InChIKeyVVSHNSYOXKOTJU-UHFFFAOYSA-N
XLogP4.05
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-3-ylpropanamide
CID 866891
3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 2020010
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 665665
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 666363
3-[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 866887
1-(4-Methoxyphenyl)-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 1086608
N-(3,4-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 1250111
1-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 1256127
1-{[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylpiperazine
CID 2215139
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 3225914
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 3226073
N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3236100

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 3243472) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is VVSHNSYOXKOTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-32-19-7-5-16(6-8-19)22-27-20(33-28-22)9-10-21(31)30-13-11-29(12-14-30)18-4-2-3-17(15-18)23(24,25)26/h2-8,15H,9-14H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 460.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3243472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).