(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C18H22F2N4O+2 — CID 9446154

IUPAC(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H20F2N4O/c1-13(18(25)22-16-6-5-14(19)12-15(16)20)23-8-10-24(11-9-23)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3,(H,22,25)/p+2/t13-/m0/s1
InChIKeyLJMGZLHWEBWJIM-ZDUSSCGKSA-P
MW348.40 g/mol
LogP0.51
Rot. Bonds4

About (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9446154) has the molecular formula C18H22F2N4O+2 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9446154
Molecular FormulaC18H22F2N4O+2
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H20F2N4O/c1-13(18(25)22-16-6-5-14(19)12-15(16)20)23-8-10-24(11-9-23)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3,(H,22,25)/p+2/t13-/m0/s1
InChIKeyLJMGZLHWEBWJIM-ZDUSSCGKSA-P
XLogP0.51
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445502
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9446154) is (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1F)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is LJMGZLHWEBWJIM-ZDUSSCGKSA-P. The full InChI is InChI=1S/C18H20F2N4O/c1-13(18(25)22-16-6-5-14(19)12-15(16)20)23-8-10-24(11-9-23)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3,(H,22,25)/p+2/t13-/m0/s1.
What are the key properties of (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 348.40 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9446154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).