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

C28H32FN3O — CID 10233525

IUPAC(3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C28H32FN3O/c29-27-14-8-7-13-24(27)18-25(30)19-28(33)32-16-15-31(20-23-11-5-2-6-12-23)21-26(32)17-22-9-3-1-4-10-22/h1-14,25-26H,15-21,30H2/t25-,26-/m1/s1
InChIKeySFUWVVFNMJUYKP-CLJLJLNGSA-N
MW445.58 g/mol
LogP4.04
Rot. Bonds8

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

(3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 10233525) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID10233525
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name(3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C28H32FN3O/c29-27-14-8-7-13-24(27)18-25(30)19-28(33)32-16-15-31(20-23-11-5-2-6-12-23)21-26(32)17-22-9-3-1-4-10-22/h1-14,25-26H,15-21,30H2/t25-,26-/m1/s1
InChIKeySFUWVVFNMJUYKP-CLJLJLNGSA-N
XLogP4.04
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 10233525) is (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is SFUWVVFNMJUYKP-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H32FN3O/c29-27-14-8-7-13-24(27)18-25(30)19-28(33)32-16-15-31(20-23-11-5-2-6-12-23)21-26(32)17-22-9-3-1-4-10-22/h1-14,25-26H,15-21,30H2/t25-,26-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 445.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2R)-2,4-dibenzylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 10233525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).