cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

C21H27FN4O+2 — CID 8906582

IUPACcyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C21H25FN4O/c22-18-6-4-17(5-7-18)15-26(19-8-9-19)16-21(27)25-13-11-24(12-14-25)20-3-1-2-10-23-20/h1-7,10,19H,8-9,11-16H2/p+2
InChIKeyHYUMHJBZNIIWJE-UHFFFAOYSA-P
MW370.47 g/mol
LogP0.54
Rot. Bonds6

About cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8906582) has the molecular formula C21H27FN4O+2 and a molecular weight of 370.47 g/mol. Its IUPAC name is cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID8906582
Molecular FormulaC21H27FN4O+2
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Namecyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C21H25FN4O/c22-18-6-4-17(5-7-18)15-26(19-8-9-19)16-21(27)25-13-11-24(12-14-25)20-3-1-2-10-23-20/h1-7,10,19H,8-9,11-16H2/p+2
InChIKeyHYUMHJBZNIIWJE-UHFFFAOYSA-P
XLogP0.54
TPSA42.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8681352
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8683566
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 8004062
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]azanium
CID 8906982
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7341459
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8556530
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (CID 8906582) is cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is O=C(C[NH+](Cc1ccc(F)cc1)C1CC1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is HYUMHJBZNIIWJE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25FN4O/c22-18-6-4-17(5-7-18)15-26(19-8-9-19)16-21(27)25-13-11-24(12-14-25)20-3-1-2-10-23-20/h1-7,10,19H,8-9,11-16H2/p+2.
What are the key properties of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 370.47 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8906582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).