(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C21H23F3N3O2+ — CID 2442918

IUPAC(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C21H22F3N3O2/c1-13(21(29)25-18-8-7-17(22)19(23)20(18)24)26-9-11-27(12-10-26)16-5-3-15(4-6-16)14(2)28/h3-8,13H,9-12H2,1-2H3,(H,25,29)/p+1/t13-/m0/s1
InChIKeyRLINDOCCBJTUOF-ZDUSSCGKSA-O
MW406.43 g/mol
LogP2.04
Rot. Bonds5

About (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2442918) has the molecular formula C21H23F3N3O2+ and a molecular weight of 406.43 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2442918
Molecular FormulaC21H23F3N3O2+
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C21H22F3N3O2/c1-13(21(29)25-18-8-7-17(22)19(23)20(18)24)26-9-11-27(12-10-26)16-5-3-15(4-6-16)14(2)28/h3-8,13H,9-12H2,1-2H3,(H,25,29)/p+1/t13-/m0/s1
InChIKeyRLINDOCCBJTUOF-ZDUSSCGKSA-O
XLogP2.04
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2653989
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 2483461
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
(2R)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-morpholin-4-ylpropan-1-one
CID 2574183
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276854
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 2442918) is (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is CC(=O)c1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is RLINDOCCBJTUOF-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H22F3N3O2/c1-13(21(29)25-18-8-7-17(22)19(23)20(18)24)26-9-11-27(12-10-26)16-5-3-15(4-6-16)14(2)28/h3-8,13H,9-12H2,1-2H3,(H,25,29)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 406.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2442918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).