N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide

C21H28FN4O4+ — CID 7162816

IUPACN'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
SMILESO=C(NCCCO)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN4O4/c22-16-4-6-17(7-5-16)25-9-11-26(12-10-25)18(19-3-1-14-30-19)15-24-21(29)20(28)23-8-2-13-27/h1,3-7,14,18,27H,2,8-13,15H2,(H,23,28)(H,24,29)/p+1/t18-/m1/s1
InChIKeyIBPLQMDBTFUIPT-GOSISDBHSA-O
MW419.48 g/mol
LogP-0.52
Rot. Bonds8

About N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide

N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide (PubChem CID 7162816) has the molecular formula C21H28FN4O4+ and a molecular weight of 419.48 g/mol. Its IUPAC name is N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
PubChem CID7162816
Molecular FormulaC21H28FN4O4+
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
SMILESO=C(NCCCO)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN4O4/c22-16-4-6-17(7-5-16)25-9-11-26(12-10-25)18(19-3-1-14-30-19)15-24-21(29)20(28)23-8-2-13-27/h1,3-7,14,18,27H,2,8-13,15H2,(H,23,28)(H,24,29)/p+1/t18-/m1/s1
InChIKeyIBPLQMDBTFUIPT-GOSISDBHSA-O
XLogP-0.52
TPSA99.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7162730
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756
N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
CID 7162722
N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
CID 7162906
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(3-phenylpropyl)oxamide
CID 41234280
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 30608981
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(2-phenylethyl)oxamide
CID 41234310
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7163040

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide?
The IUPAC name of N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide (CID 7162816) is N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide?
The canonical SMILES for N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide is O=C(NCCCO)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide?
The InChIKey is IBPLQMDBTFUIPT-GOSISDBHSA-O. The full InChI is InChI=1S/C21H27FN4O4/c22-16-4-6-17(7-5-16)25-9-11-26(12-10-25)18(19-3-1-14-30-19)15-24-21(29)20(28)23-8-2-13-27/h1,3-7,14,18,27H,2,8-13,15H2,(H,23,28)(H,24,29)/p+1/t18-/m1/s1.
What are the key properties of N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide?
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide has a molecular weight of 419.48 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide is sourced from PubChem (CID 7162816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).