(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C20H23ClF3N3O+2 — CID 9258411

IUPAC(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c1-13(20(28)25-17-6-5-16(22)18(23)19(17)24)27-9-7-26(8-10-27)12-14-3-2-4-15(21)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,28)/p+2/t13-/m1/s1
InChIKeyQJKXJPVYLCOXKZ-CYBMUJFWSA-P
MW413.87 g/mol
LogP1.07
Rot. Bonds5

About (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9258411) has the molecular formula C20H23ClF3N3O+2 and a molecular weight of 413.87 g/mol. Its IUPAC name is (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9258411
Molecular FormulaC20H23ClF3N3O+2
Molecular Weight413.87 g/mol
Exact Mass413.15
IUPAC Name(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClF3N3O/c1-13(20(28)25-17-6-5-16(22)18(23)19(17)24)27-9-7-26(8-10-27)12-14-3-2-4-15(21)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,28)/p+2/t13-/m1/s1
InChIKeyQJKXJPVYLCOXKZ-CYBMUJFWSA-P
XLogP1.07
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-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)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2R)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259548
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258412
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 9258411) is (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is QJKXJPVYLCOXKZ-CYBMUJFWSA-P. The full InChI is InChI=1S/C20H21ClF3N3O/c1-13(20(28)25-17-6-5-16(22)18(23)19(17)24)27-9-7-26(8-10-27)12-14-3-2-4-15(21)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,25,28)/p+2/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 413.87 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9258411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).