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

C22H28FN3O — CID 10304081

IUPAC(3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESCN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C22H28FN3O/c1-25-11-12-26(20(16-25)13-17-7-3-2-4-8-17)22(27)15-19(24)14-18-9-5-6-10-21(18)23/h2-10,19-20H,11-16,24H2,1H3/t19-,20-/m1/s1
InChIKeyGQTXDRWMXFQZPI-WOJBJXKFSA-N
MW369.48 g/mol
LogP2.47
Rot. Bonds6

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

(3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 10304081) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID10304081
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name(3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESCN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C22H28FN3O/c1-25-11-12-26(20(16-25)13-17-7-3-2-4-8-17)22(27)15-19(24)14-18-9-5-6-10-21(18)23/h2-10,19-20H,11-16,24H2,1H3/t19-,20-/m1/s1
InChIKeyGQTXDRWMXFQZPI-WOJBJXKFSA-N
XLogP2.47
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.47
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-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 10304081) is (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is CN1CCN(C(=O)C[C@H](N)Cc2ccccc2F)[C@H](Cc2ccccc2)C1.
What is the InChIKey of (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is GQTXDRWMXFQZPI-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-25-11-12-26(20(16-25)13-17-7-3-2-4-8-17)22(27)15-19(24)14-18-9-5-6-10-21(18)23/h2-10,19-20H,11-16,24H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 369.48 g/mol, XLogP of 2.47, 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-[(2R)-2-benzyl-4-methylpiperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 10304081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).