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

C23H23F3N4O3 — CID 42879730

IUPAC2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3noc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIInChI=1S/C23H23F3N4O3/c1-32-19-8-2-16(3-9-19)14-21(31)30-12-10-29(11-13-30)15-20-27-22(33-28-20)17-4-6-18(7-5-17)23(24,25)26/h2-9H,10-15H2,1H3
InChIKeyMDDYDGWFKOKOEL-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.65
Rot. Bonds6

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

2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 42879730) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
PubChem CID42879730
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3noc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIInChI=1S/C23H23F3N4O3/c1-32-19-8-2-16(3-9-19)14-21(31)30-12-10-29(11-13-30)15-20-27-22(33-28-20)17-4-6-18(7-5-17)23(24,25)26/h2-9H,10-15H2,1H3
InChIKeyMDDYDGWFKOKOEL-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42692066
3-chloro-2,2-dimethyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42692069
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3436857
N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692200
N-(3-ethylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692184
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
N-(3-chloro-4-methylphenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42879818
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
2-(4-methoxyphenyl)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 50762160
1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 91797759
3-(4-methoxyphenyl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52550888

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone (CID 42879730) is 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(Cc3noc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is MDDYDGWFKOKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-32-19-8-2-16(3-9-19)14-21(31)30-12-10-29(11-13-30)15-20-27-22(33-28-20)17-4-6-18(7-5-17)23(24,25)26/h2-9H,10-15H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 460.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42879730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).