2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

C22H22ClF3N4O2 — CID 46595701

IUPAC2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2cccc(Cl)c2)o1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22ClF3N4O2/c1-15(20-27-28-21(31-20)17-3-2-4-18(23)13-17)30-11-9-29(10-12-30)14-16-5-7-19(8-6-16)32-22(24,25)26/h2-8,13,15H,9-12,14H2,1H3
InChIKeyXKXFDFMSRWGQLL-UHFFFAOYSA-N
MW466.89 g/mol
LogP5.17
Rot. Bonds6

About 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 46595701) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID46595701
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2cccc(Cl)c2)o1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22ClF3N4O2/c1-15(20-27-28-21(31-20)17-3-2-4-18(23)13-17)30-11-9-29(10-12-30)14-16-5-7-19(8-6-16)32-22(24,25)26/h2-8,13,15H,9-12,14H2,1H3
InChIKeyXKXFDFMSRWGQLL-UHFFFAOYSA-N
XLogP5.17
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(3-chlorophenyl)-5-[(1R)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8596494
2-[(1R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8693491
2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 9130894
2-(3-chlorophenyl)-5-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51225270
2-(3-chlorophenyl)-5-[(1S)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308998
2-(3-chlorophenyl)-5-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308994
2-(4-methoxyphenyl)-5-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8597865
2-(3-chlorophenyl)-5-[(1S)-1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 8620018
(2R,6S)-4-[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2,6-dimethylmorpholine
CID 29241115
2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8559669
2-(3-chlorophenyl)-5-[1-(4-pentylsulfonylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 86936903
2-[1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 55470954

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (CID 46595701) is 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is CC(c1nnc(-c2cccc(Cl)c2)o1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is XKXFDFMSRWGQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-15(20-27-28-21(31-20)17-3-2-4-18(23)13-17)30-11-9-29(10-12-30)14-16-5-7-19(8-6-16)32-22(24,25)26/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 466.89 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46595701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).