N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide

C19H23F2N5O2+2 — CID 8617123

IUPACN-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N5O2/c20-15-5-4-14(11-16(15)21)24-18(27)12-23-19(28)13-25-7-9-26(10-8-25)17-3-1-2-6-22-17/h1-6,11H,7-10,12-13H2,(H,23,28)(H,24,27)/p+2
InChIKeyBYUWYOMABNCFCQ-UHFFFAOYSA-P
MW391.42 g/mol
LogP-0.76
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide

N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide (PubChem CID 8617123) has the molecular formula C19H23F2N5O2+2 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
PubChem CID8617123
Molecular FormulaC19H23F2N5O2+2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC NameN-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N5O2/c20-15-5-4-14(11-16(15)21)24-18(27)12-23-19(28)13-25-7-9-26(10-8-25)17-3-1-2-6-22-17/h1-6,11H,7-10,12-13H2,(H,23,28)(H,24,27)/p+2
InChIKeyBYUWYOMABNCFCQ-UHFFFAOYSA-P
XLogP-0.76
TPSA80.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(3,4-difluorophenyl)-2-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8549406
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8023803
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide (CID 8617123) is N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide is O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
The InChIKey is BYUWYOMABNCFCQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21F2N5O2/c20-15-5-4-14(11-16(15)21)24-18(27)12-23-19(28)13-25-7-9-26(10-8-25)17-3-1-2-6-22-17/h1-6,11H,7-10,12-13H2,(H,23,28)(H,24,27)/p+2.
What are the key properties of N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide has a molecular weight of 391.42 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide is sourced from PubChem (CID 8617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).