(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C19H21F3N3O+ — CID 2653989

IUPAC(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O/c1-13(19(26)23-16-8-7-15(20)17(21)18(16)22)24-9-11-25(12-10-24)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)/p+1/t13-/m0/s1
InChIKeyXFGYRLXRFWKPMA-ZDUSSCGKSA-O
MW364.39 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2653989) has the molecular formula C19H21F3N3O+ and a molecular weight of 364.39 g/mol. Its IUPAC name is (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2653989
Molecular FormulaC19H21F3N3O+
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O/c1-13(19(26)23-16-8-7-15(20)17(21)18(16)22)24-9-11-25(12-10-24)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)/p+1/t13-/m0/s1
InChIKeyXFGYRLXRFWKPMA-ZDUSSCGKSA-O
XLogP1.84
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2442918
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250247
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(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)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 2653989) is (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is XFGYRLXRFWKPMA-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H20F3N3O/c1-13(19(26)23-16-8-7-15(20)17(21)18(16)22)24-9-11-25(12-10-24)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 364.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-phenylpiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2653989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).