5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate

C24H22F6N8O4 — CID 86711880

IUPAC5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CC[NH2+]CC2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21F3N8O2.C2HF3O2/c1-14-28-20(21-29-19(31-35-21)16-2-4-17(5-3-16)34-22(23,24)25)30-33(14)13-15-6-7-27-18(12-15)32-10-8-26-9-11-32;3-2(4,5)1(6)7/h2-7,12,26H,8-11,13H2,1H3;(H,6,7)
InChIKeyJUWVEQCAXNANMT-UHFFFAOYSA-N
MW600.48 g/mol
LogP1.33
Rot. Bonds6

About 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate

5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate (PubChem CID 86711880) has the molecular formula C24H22F6N8O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate
PubChem CID86711880
Molecular FormulaC24H22F6N8O4
Molecular Weight600.48 g/mol
Exact Mass600.17
IUPAC Name5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CC[NH2+]CC2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21F3N8O2.C2HF3O2/c1-14-28-20(21-29-19(31-35-21)16-2-4-17(5-3-16)34-22(23,24)25)30-33(14)13-15-6-7-27-18(12-15)32-10-8-26-9-11-32;3-2(4,5)1(6)7/h2-7,12,26H,8-11,13H2,1H3;(H,6,7)
InChIKeyJUWVEQCAXNANMT-UHFFFAOYSA-N
XLogP1.33
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-(4-methoxyphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-amine
CID 68166499
2-methoxy-N-[5-[5-[(2S)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 45783624
N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanamine
CID 25071561
N-[[3-[1-(4-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanamine
CID 25072184
N-[[3-[1-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanamine
CID 25073740
5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-morpholin-4-ylpropyl)pyridin-2-amine
CID 46202750
5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 46202751
N'-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-yl]ethane-1,2-diamine
CID 46203077
1-Methyl-4-[[[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-yl]amino]methyl]piperidin-4-ol
CID 46206298
5-[5-Methyl-1-[[2-(4-methylpiperazin-1-yl)pyridin-4-yl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46206300
N-[(1-ethylpiperidin-2-yl)methyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
CID 46206646
8-methyl-N-[5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-amine
CID 46206647

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate?
The IUPAC name of 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate (CID 86711880) is 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CC[NH2+]CC2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate?
The InChIKey is JUWVEQCAXNANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2.C2HF3O2/c1-14-28-20(21-29-19(31-35-21)16-2-4-17(5-3-16)34-22(23,24)25)30-33(14)13-15-6-7-27-18(12-15)32-10-8-26-9-11-32;3-2(4,5)1(6)7/h2-7,12,26H,8-11,13H2,1H3;(H,6,7).
What are the key properties of 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate?
5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate has a molecular weight of 600.48 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(2-piperazin-4-ium-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 86711880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).