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

C22H21F3N4O3 — CID 55627344

IUPAC[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1-c1noc(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C22H21F3N4O3/c1-31-18-9-5-3-7-16(18)20-26-19(32-27-20)14-28-10-12-29(13-11-28)21(30)15-6-2-4-8-17(15)22(23,24)25/h2-9H,10-14H2,1H3
InChIKeyAHQJWTIKNPFTSV-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.72
Rot. Bonds5

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

[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 55627344) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID55627344
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1-c1noc(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C22H21F3N4O3/c1-31-18-9-5-3-7-16(18)20-26-19(32-27-20)14-28-10-12-29(13-11-28)21(30)15-6-2-4-8-17(15)22(23,24)25/h2-9H,10-14H2,1H3
InChIKeyAHQJWTIKNPFTSV-UHFFFAOYSA-N
XLogP3.72
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
1-(4-ethylpiperazin-1-yl)-2-[1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanone
CID 86902074
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 78898971
[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 1249644
3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
1-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 78879613
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 33020173
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 78857530
1-[4-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 86928556
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32655601
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 99992213
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 55627344) is [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1ccccc1-c1noc(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is AHQJWTIKNPFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-31-18-9-5-3-7-16(18)20-26-19(32-27-20)14-28-10-12-29(13-11-28)21(30)15-6-2-4-8-17(15)22(23,24)25/h2-9H,10-14H2,1H3.
What are the key properties of [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55627344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).