(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C20H27FN4O+2 — CID 8019042

IUPAC(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H25FN4O/c1-16(20(26)23-11-9-17-5-7-18(21)8-6-17)24-12-14-25(15-13-24)19-4-2-3-10-22-19/h2-8,10,16H,9,11-15H2,1H3,(H,23,26)/p+2/t16-/m0/s1
InChIKeyIGTBBVAMWIVQSA-INIZCTEOSA-P
MW358.46 g/mol
LogP0.09
Rot. Bonds6

About (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8019042) has the molecular formula C20H27FN4O+2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID8019042
Molecular FormulaC20H27FN4O+2
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H25FN4O/c1-16(20(26)23-11-9-17-5-7-18(21)8-6-17)24-12-14-25(15-13-24)19-4-2-3-10-22-19/h2-8,10,16H,9,11-15H2,1H3,(H,23,26)/p+2/t16-/m0/s1
InChIKeyIGTBBVAMWIVQSA-INIZCTEOSA-P
XLogP0.09
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8529813
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
1-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9442947
(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9459411
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 8619905
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 8019042) is (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)NCCc1ccc(F)cc1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is IGTBBVAMWIVQSA-INIZCTEOSA-P. The full InChI is InChI=1S/C20H25FN4O/c1-16(20(26)23-11-9-17-5-7-18(21)8-6-17)24-12-14-25(15-13-24)19-4-2-3-10-22-19/h2-8,10,16H,9,11-15H2,1H3,(H,23,26)/p+2/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 358.46 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8019042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).