2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C19H18ClF4N5O+2 — CID 2570523

IUPAC2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C[NH+]3CCN(c4[nH+]cc(C(F)(F)F)cc4Cl)CC3)o2)cc1
InChIInChI=1S/C19H16ClF4N5O/c20-15-9-13(19(22,23)24)10-25-17(15)29-7-5-28(6-8-29)11-16-26-27-18(30-16)12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2/p+2
InChIKeyUWIPAUKBJZXIFR-UHFFFAOYSA-P
MW443.83 g/mol
LogP2.27
Rot. Bonds4

About 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 2570523) has the molecular formula C19H18ClF4N5O+2 and a molecular weight of 443.83 g/mol. Its IUPAC name is 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID2570523
Molecular FormulaC19H18ClF4N5O+2
Molecular Weight443.83 g/mol
Exact Mass443.11
IUPAC Name2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C[NH+]3CCN(c4[nH+]cc(C(F)(F)F)cc4Cl)CC3)o2)cc1
InChIInChI=1S/C19H16ClF4N5O/c20-15-9-13(19(22,23)24)10-25-17(15)29-7-5-28(6-8-29)11-16-26-27-18(30-16)12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2/p+2
InChIKeyUWIPAUKBJZXIFR-UHFFFAOYSA-P
XLogP2.27
TPSA60.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8541888
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8688135
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8908437
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 27207667
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)aniline
CID 78795445
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-(4-fluorophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 65447710
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 91525485
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 2570523) is 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Fc1ccc(-c2nnc(C[NH+]3CCN(c4[nH+]cc(C(F)(F)F)cc4Cl)CC3)o2)cc1.
What is the InChIKey of 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is UWIPAUKBJZXIFR-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H16ClF4N5O/c20-15-9-13(19(22,23)24)10-25-17(15)29-7-5-28(6-8-29)11-16-26-27-18(30-16)12-1-3-14(21)4-2-12/h1-4,9-10H,5-8,11H2/p+2.
What are the key properties of 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 443.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2570523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).