(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C21H25ClF3N3O — CID 25154806

IUPAC(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H24F3N3O.ClH/c22-18-13-20(24)19(23)11-16(18)10-17(25)12-21(28)27-8-6-26(7-9-27)14-15-4-2-1-3-5-15;/h1-5,11,13,17H,6-10,12,14,25H2;1H/t17-;/m1./s1
InChIKeyJBALYWDPJARSKE-UNTBIKODSA-N
MW427.90 g/mol
LogP3.13
Rot. Bonds6

About (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 25154806) has the molecular formula C21H25ClF3N3O and a molecular weight of 427.90 g/mol. Its IUPAC name is (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID25154806
Molecular FormulaC21H25ClF3N3O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H24F3N3O.ClH/c22-18-13-20(24)19(23)11-16(18)10-17(25)12-21(28)27-8-6-26(7-9-27)14-15-4-2-1-3-5-15;/h1-5,11,13,17H,6-10,12,14,25H2;1H/t17-;/m1./s1
InChIKeyJBALYWDPJARSKE-UNTBIKODSA-N
XLogP3.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 141256212
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
CID 44571897
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742
(3R)-3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571689

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 25154806) is (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is JBALYWDPJARSKE-UNTBIKODSA-N. The full InChI is InChI=1S/C21H24F3N3O.ClH/c22-18-13-20(24)19(23)11-16(18)10-17(25)12-21(28)27-8-6-26(7-9-27)14-15-4-2-1-3-5-15;/h1-5,11,13,17H,6-10,12,14,25H2;1H/t17-;/m1./s1.
What are the key properties of (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 427.90 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 25154806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).