(3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one

C21H26FN3O — CID 10144962

IUPAC(3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O/c22-20-9-5-4-8-17(20)13-18(23)14-21(26)25-11-10-24-15-19(25)12-16-6-2-1-3-7-16/h1-9,18-19,24H,10-15,23H2/t18-,19-/m1/s1
InChIKeyJCRFZKKDIWRAQQ-RTBURBONSA-N
MW355.46 g/mol
LogP2.13
Rot. Bonds6

About (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one

(3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 10144962) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID10144962
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name(3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O/c22-20-9-5-4-8-17(20)13-18(23)14-21(26)25-11-10-24-15-19(25)12-16-6-2-1-3-7-16/h1-9,18-19,24H,10-15,23H2/t18-,19-/m1/s1
InChIKeyJCRFZKKDIWRAQQ-RTBURBONSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)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-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 10144962) is (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is JCRFZKKDIWRAQQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H26FN3O/c22-20-9-5-4-8-17(20)13-18(23)14-21(26)25-11-10-24-15-19(25)12-16-6-2-1-3-7-16/h1-9,18-19,24H,10-15,23H2/t18-,19-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 355.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2R)-2-benzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 10144962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).