2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

C20H20ClFN3O+ — CID 9028352

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C20H19ClFN3O/c21-16-2-1-3-18(12-16)25-10-8-24(9-11-25)14-20-23-13-19(26-20)15-4-6-17(22)7-5-15/h1-7,12-13H,8-11,14H2/p+1
InChIKeyHZDALLKJBNIQGO-UHFFFAOYSA-O
MW372.85 g/mol
LogP3.04
Rot. Bonds4

About 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 9028352) has the molecular formula C20H20ClFN3O+ and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID9028352
Molecular FormulaC20H20ClFN3O+
Molecular Weight372.85 g/mol
Exact Mass372.13
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C20H19ClFN3O/c21-16-2-1-3-18(12-16)25-10-8-24(9-11-25)14-20-23-13-19(26-20)15-4-6-17(22)7-5-15/h1-7,12-13H,8-11,14H2/p+1
InChIKeyHZDALLKJBNIQGO-UHFFFAOYSA-O
XLogP3.04
TPSA33.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 8966508
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8557110
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
4-[4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]phenol
CID 9027611
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8530371
5-phenyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-oxazole
CID 8748661
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030097
(3S)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8544160
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 9028352) is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2cnc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)o2)cc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is HZDALLKJBNIQGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClFN3O/c21-16-2-1-3-18(12-16)25-10-8-24(9-11-25)14-20-23-13-19(26-20)15-4-6-17(22)7-5-15/h1-7,12-13H,8-11,14H2/p+1.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 372.85 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 9028352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).