5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole

C23H28FN3O+2 — CID 8597925

IUPAC5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole
SMILESCc1cccc(C[NH+]2CC[NH+](Cc3noc(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C23H26FN3O/c1-17-4-3-5-19(14-17)15-26-10-12-27(13-11-26)16-22-18(2)23(28-25-22)20-6-8-21(24)9-7-20/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyBZTXNGZYXJKUHZ-UHFFFAOYSA-P
MW381.50 g/mol
LogP1.58
Rot. Bonds5

About 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole

5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole (PubChem CID 8597925) has the molecular formula C23H28FN3O+2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole
PubChem CID8597925
Molecular FormulaC23H28FN3O+2
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole
SMILESCc1cccc(C[NH+]2CC[NH+](Cc3noc(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C23H26FN3O/c1-17-4-3-5-19(14-17)15-26-10-12-27(13-11-26)16-22-18(2)23(28-25-22)20-6-8-21(24)9-7-20/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyBZTXNGZYXJKUHZ-UHFFFAOYSA-P
XLogP1.58
TPSA34.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole with MolForge

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Related Compounds

5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8942839
3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
CID 9043524
5-(4-fluorophenyl)-4-methyl-3-(pyrimidin-2-ylsulfanylmethyl)-1,2-oxazole
CID 8649369
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
CID 8743878
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62314975
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 7027955
3-(bromomethyl)-5-(3-fluorophenyl)-4-methyl-1,2-oxazole
CID 114873250
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole (CID 8597925) is 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole is Cc1cccc(C[NH+]2CC[NH+](Cc3noc(-c4ccc(F)cc4)c3C)CC2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole?
The InChIKey is BZTXNGZYXJKUHZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H26FN3O/c1-17-4-3-5-19(14-17)15-26-10-12-27(13-11-26)16-22-18(2)23(28-25-22)20-6-8-21(24)9-7-20/h3-9,14H,10-13,15-16H2,1-2H3/p+2.
What are the key properties of 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole?
5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole has a molecular weight of 381.50 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 8597925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).