[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C22H29F2N3O+2 — CID 8688434

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1ccccc1C[NH+]1CCN(C(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O/c1-16-5-3-4-6-18(16)15-26-9-11-27(12-10-26)22(28)14-25-17(2)20-8-7-19(23)13-21(20)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyOCPJWWSWRXHGQM-KRWDZBQOSA-P
MW389.49 g/mol
LogP0.82
Rot. Bonds6

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8688434) has the molecular formula C22H29F2N3O+2 and a molecular weight of 389.49 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8688434
Molecular FormulaC22H29F2N3O+2
Molecular Weight389.49 g/mol
Exact Mass389.23
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1ccccc1C[NH+]1CCN(C(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H27F2N3O/c1-16-5-3-4-6-18(16)15-26-9-11-27(12-10-26)22(28)14-25-17(2)20-8-7-19(23)13-21(20)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyOCPJWWSWRXHGQM-KRWDZBQOSA-P
XLogP0.82
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(4-chlorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8636723
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 78754211
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]azanium
CID 9369442
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743890
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 8593616
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9162744
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8688434) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is Cc1ccccc1C[NH+]1CCN(C(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)CC1.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is OCPJWWSWRXHGQM-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H27F2N3O/c1-16-5-3-4-6-18(16)15-26-9-11-27(12-10-26)22(28)14-25-17(2)20-8-7-19(23)13-21(20)24/h3-8,13,17,25H,9-12,14-15H2,1-2H3/p+2/t17-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 389.49 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8688434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).