(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

C22H24F3N3O2 — CID 70695073

IUPAC(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-14(29)15-2-4-18(5-3-15)27-6-8-28(9-7-27)22(30)12-17(26)10-16-11-20(24)21(25)13-19(16)23/h2-5,11,13,17H,6-10,12,26H2,1H3/t17-/m1/s1
InChIKeyLGJQWKHWEYDQLF-QGZVFWFLSA-N
MW419.45 g/mol
LogP2.92
Rot. Bonds6

About (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70695073) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70695073
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-14(29)15-2-4-18(5-3-15)27-6-8-28(9-7-27)22(30)12-17(26)10-16-11-20(24)21(25)13-19(16)23/h2-5,11,13,17H,6-10,12,26H2,1H3/t17-/m1/s1
InChIKeyLGJQWKHWEYDQLF-QGZVFWFLSA-N
XLogP2.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Related Compounds

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
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
(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
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,5-difluorophenyl)sulfanylethanone
CID 9303446
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 17479365
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-1-[(3aS,6aS)-5-(3-acetylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 54672781
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70695073) is (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is CC(=O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1.
What is the InChIKey of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is LGJQWKHWEYDQLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-14(29)15-2-4-18(5-3-15)27-6-8-28(9-7-27)22(30)12-17(26)10-16-11-20(24)21(25)13-19(16)23/h2-5,11,13,17H,6-10,12,26H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 419.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70695073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).