N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide

C23H31FN4O2+2 — CID 8670184

IUPACN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
SMILESC[C@H](NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CC[NH+](C)CC1)c1ccccc1
InChIInChI=1S/C23H29FN4O2/c1-17(18-6-4-3-5-7-18)26-23(30)22(29)25-16-21(19-8-10-20(24)11-9-19)28-14-12-27(2)13-15-28/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)(H,26,30)/p+2/t17-,21+/m0/s1
InChIKeyYXXZAANTXFBFKZ-LAUBAEHRSA-P
MW414.53 g/mol
LogP-0.73
Rot. Bonds6

About N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide

N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide (PubChem CID 8670184) has the molecular formula C23H31FN4O2+2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
PubChem CID8670184
Molecular FormulaC23H31FN4O2+2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
SMILESC[C@H](NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CC[NH+](C)CC1)c1ccccc1
InChIInChI=1S/C23H29FN4O2/c1-17(18-6-4-3-5-7-18)26-23(30)22(29)25-16-21(19-8-10-20(24)11-9-19)28-14-12-27(2)13-15-28/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)(H,26,30)/p+2/t17-,21+/m0/s1
InChIKeyYXXZAANTXFBFKZ-LAUBAEHRSA-P
XLogP-0.73
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide 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

N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
N-benzyl-N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7645058
N-[(4-fluorophenyl)methyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 2201157
N-[(4-fluorophenyl)methyl]-N'-(1-phenylethyl)oxamide
CID 2951597
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7645319
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 8670110
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384887
N-[(2R)-2-hydroxypropyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 2291148
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 40978744
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylethyl)urea
CID 110893367

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide (CID 8670184) is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide is C[C@H](NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)[NH+]1CC[NH+](C)CC1)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide?
The InChIKey is YXXZAANTXFBFKZ-LAUBAEHRSA-P. The full InChI is InChI=1S/C23H29FN4O2/c1-17(18-6-4-3-5-7-18)26-23(30)22(29)25-16-21(19-8-10-20(24)11-9-19)28-14-12-27(2)13-15-28/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)(H,26,30)/p+2/t17-,21+/m0/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide?
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide has a molecular weight of 414.53 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide is sourced from PubChem (CID 8670184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).