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

C24H25F3N4O3 — CID 60512684

IUPACmethyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1
InChIInChI=1S/C24H25F3N4O3/c1-16(22-28-21(29-34-22)19-4-3-5-20(14-19)24(25,26)27)31-12-10-30(11-13-31)15-17-6-8-18(9-7-17)23(32)33-2/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyNXSAZTCFKGNRCU-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.42
Rot. Bonds6

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

methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate (PubChem CID 60512684) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
PubChem CID60512684
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Namemethyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1
InChIInChI=1S/C24H25F3N4O3/c1-16(22-28-21(29-34-22)19-4-3-5-20(14-19)24(25,26)27)31-12-10-30(11-13-31)15-17-6-8-18(9-7-17)23(32)33-2/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyNXSAZTCFKGNRCU-UHFFFAOYSA-N
XLogP4.42
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 55837613
N-(dicyclopropylmethyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 60512591
3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
CID 56684754
methyl 4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,4-diazepane-1-carboxylate
CID 71934408
N-(3-fluorophenyl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 42930392
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
N,N-di(propan-2-yl)-2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propanamide
CID 60512834
5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 60512750
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55972490
4-phenoxy-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]butan-1-one
CID 55728524
3-[2-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60512476
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine
CID 124845138

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate (CID 60512684) is methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is NXSAZTCFKGNRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-16(22-28-21(29-34-22)19-4-3-5-20(14-19)24(25,26)27)31-12-10-30(11-13-31)15-17-6-8-18(9-7-17)23(32)33-2/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 474.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 60512684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).