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

C20H21F3N4O2 — CID 70682494

IUPAC(3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O2/c21-15-12-17(23)16(22)10-13(15)9-14(24)11-19(28)26-5-7-27(8-6-26)20(29)18-3-1-2-4-25-18/h1-4,10,12,14H,5-9,11,24H2/t14-/m1/s1
InChIKeyIKIBXUIGRIGPHW-CQSZACIVSA-N
MW406.41 g/mol
LogP1.74
Rot. Bonds5

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

(3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70682494) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70682494
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O2/c21-15-12-17(23)16(22)10-13(15)9-14(24)11-19(28)26-5-7-27(8-6-26)20(29)18-3-1-2-4-25-18/h1-4,10,12,14H,5-9,11,24H2/t14-/m1/s1
InChIKeyIKIBXUIGRIGPHW-CQSZACIVSA-N
XLogP1.74
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70682494) is (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is IKIBXUIGRIGPHW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-15-12-17(23)16(22)10-13(15)9-14(24)11-19(28)26-5-7-27(8-6-26)20(29)18-3-1-2-4-25-18/h1-4,10,12,14H,5-9,11,24H2/t14-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 406.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70682494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).