(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide

C15H20F2N3O2+ — CID 9276460

IUPAC(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
SMILESCC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H19F2N3O2/c1-10(19-5-7-20(8-6-19)11(2)21)15(22)18-12-3-4-13(16)14(17)9-12/h3-4,9-10H,5-8H2,1-2H3,(H,18,22)/p+1/t10-/m0/s1
InChIKeyTXSKMQSGYFJESO-JTQLQIEISA-O
MW312.34 g/mol
LogP0.04
Rot. Bonds3

About (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide (PubChem CID 9276460) has the molecular formula C15H20F2N3O2+ and a molecular weight of 312.34 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
PubChem CID9276460
Molecular FormulaC15H20F2N3O2+
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
SMILESCC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H19F2N3O2/c1-10(19-5-7-20(8-6-19)11(2)21)15(22)18-12-3-4-13(16)14(17)9-12/h3-4,9-10H,5-8H2,1-2H3,(H,18,22)/p+1/t10-/m0/s1
InChIKeyTXSKMQSGYFJESO-JTQLQIEISA-O
XLogP0.04
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2S)-N-(3,4-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492913
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444040
(2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431790
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
2-cyclopropyl-N-(3,4-difluorophenyl)propanamide
CID 110428971
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide (CID 9276460) is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide is CC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide?
The InChIKey is TXSKMQSGYFJESO-JTQLQIEISA-O. The full InChI is InChI=1S/C15H19F2N3O2/c1-10(19-5-7-20(8-6-19)11(2)21)15(22)18-12-3-4-13(16)14(17)9-12/h3-4,9-10H,5-8H2,1-2H3,(H,18,22)/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide?
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide has a molecular weight of 312.34 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 9276460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).