N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide

C24H24FN4O2+ — CID 9022030

IUPACN-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)/C=C/c2ccc3ccccc3n2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2/c25-19-6-9-21(10-7-19)27-23(30)17-28-13-15-29(16-14-28)24(31)12-11-20-8-5-18-3-1-2-4-22(18)26-20/h1-12H,13-17H2,(H,27,30)/p+1/b12-11+
InChIKeyWOYOUEBHWAHBHU-VAWYXSNFSA-O
MW419.48 g/mol
LogP1.75
Rot. Bonds5

About N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9022030) has the molecular formula C24H24FN4O2+ and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9022030
Molecular FormulaC24H24FN4O2+
Molecular Weight419.48 g/mol
Exact Mass419.19
IUPAC NameN-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)/C=C/c2ccc3ccccc3n2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C24H23FN4O2/c25-19-6-9-21(10-7-19)27-23(30)17-28-13-15-29(16-14-28)24(31)12-11-20-8-5-18-3-1-2-4-22(18)26-20/h1-12H,13-17H2,(H,27,30)/p+1/b12-11+
InChIKeyWOYOUEBHWAHBHU-VAWYXSNFSA-O
XLogP1.75
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021912
(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9022090
N-(4-fluorophenyl)-2-[4-(1H-indole-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9405101
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020376
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide (CID 9022030) is N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=O)/C=C/c2ccc3ccccc3n2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is WOYOUEBHWAHBHU-VAWYXSNFSA-O. The full InChI is InChI=1S/C24H23FN4O2/c25-19-6-9-21(10-7-19)27-23(30)17-28-13-15-29(16-14-28)24(31)12-11-20-8-5-18-3-1-2-4-22(18)26-20/h1-12H,13-17H2,(H,27,30)/p+1/b12-11+.
What are the key properties of N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9022030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).