3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride

C16H19ClF3N5O4 — CID 44665853

IUPAC3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride
SMILESCc1nonc1OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.[Cl-]
InChIInChI=1S/C16H18F3N5O4.ClH/c1-11-15(21-28-20-11)27-9-8-22-4-6-23(7-5-22)13-3-2-12(16(17,18)19)10-14(13)24(25)26;/h2-3,10H,4-9H2,1H3;1H
InChIKeyMMMGHTRLGZTTMP-UHFFFAOYSA-N
MW437.81 g/mol
LogP-1.91
Rot. Bonds6

About 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride

3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride (PubChem CID 44665853) has the molecular formula C16H19ClF3N5O4 and a molecular weight of 437.81 g/mol. Its IUPAC name is 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride.

Molecular Properties

Compound Name3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride
PubChem CID44665853
Molecular FormulaC16H19ClF3N5O4
Molecular Weight437.81 g/mol
Exact Mass437.11
IUPAC Name3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride
SMILESCc1nonc1OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.[Cl-]
InChIInChI=1S/C16H18F3N5O4.ClH/c1-11-15(21-28-20-11)27-9-8-22-4-6-23(7-5-22)13-3-2-12(16(17,18)19)10-14(13)24(25)26;/h2-3,10H,4-9H2,1H3;1H
InChIKeyMMMGHTRLGZTTMP-UHFFFAOYSA-N
XLogP-1.91
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7319779
3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7060025
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
CID 2943128
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole
CID 2942970
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8593075

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride?
The IUPAC name of 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride (CID 44665853) is 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride.
What is the SMILES notation for 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride?
The canonical SMILES for 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride is Cc1nonc1OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.[Cl-].
What is the InChIKey of 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride?
The InChIKey is MMMGHTRLGZTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O4.ClH/c1-11-15(21-28-20-11)27-9-8-22-4-6-23(7-5-22)13-3-2-12(16(17,18)19)10-14(13)24(25)26;/h2-3,10H,4-9H2,1H3;1H.
What are the key properties of 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride?
3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride has a molecular weight of 437.81 g/mol, XLogP of -1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride is sourced from PubChem (CID 44665853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).