N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide

C21H28FN4O3+ — CID 7162906

IUPACN'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H27FN4O3/c1-2-9-23-20(27)21(28)24-15-18(19-8-5-14-29-19)26-12-10-25(11-13-26)17-7-4-3-6-16(17)22/h3-8,14,18H,2,9-13,15H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m0/s1
InChIKeyGHOBYIDMCJLTIB-SFHVURJKSA-O
MW403.48 g/mol
LogP0.51
Rot. Bonds7

About N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide

N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide (PubChem CID 7162906) has the molecular formula C21H28FN4O3+ and a molecular weight of 403.48 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
PubChem CID7162906
Molecular FormulaC21H28FN4O3+
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H27FN4O3/c1-2-9-23-20(27)21(28)24-15-18(19-8-5-14-29-19)26-12-10-25(11-13-26)17-7-4-3-6-16(17)22/h3-8,14,18H,2,9-13,15H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m0/s1
InChIKeyGHOBYIDMCJLTIB-SFHVURJKSA-O
XLogP0.51
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 7162992
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide
CID 7162962
N-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-3,3-dimethylbutanamide
CID 7162964
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162930
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-(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-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7162816
N'-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(2-methoxyethyl)oxamide
CID 7162925
N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
CID 7162722
N-[2-(4-chlorophenyl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
CID 16809905
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-2-methylpropanamide
CID 16809937

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide?
The IUPAC name of N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide (CID 7162906) is N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide?
The canonical SMILES for N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide is CCCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide?
The InChIKey is GHOBYIDMCJLTIB-SFHVURJKSA-O. The full InChI is InChI=1S/C21H27FN4O3/c1-2-9-23-20(27)21(28)24-15-18(19-8-5-14-29-19)26-12-10-25(11-13-26)17-7-4-3-6-16(17)22/h3-8,14,18H,2,9-13,15H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m0/s1.
What are the key properties of N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide?
N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide has a molecular weight of 403.48 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide is sourced from PubChem (CID 7162906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).