(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone

C21H26FN3O — CID 124810619

IUPAC(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone
SMILESCN1CCN(C(=O)[C@H](c2ccc(F)cc2)N(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26FN3O/c1-23(2)20(17-9-11-18(22)12-10-17)21(26)25-14-13-24(3)15-19(25)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyVROCZVPADRQJTR-PMACEKPBSA-N
MW355.46 g/mol
LogP2.94
Rot. Bonds4

About (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone

(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone (PubChem CID 124810619) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone
PubChem CID124810619
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone
SMILESCN1CCN(C(=O)[C@H](c2ccc(F)cc2)N(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26FN3O/c1-23(2)20(17-9-11-18(22)12-10-17)21(26)25-14-13-24(3)15-19(25)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyVROCZVPADRQJTR-PMACEKPBSA-N
XLogP2.94
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone (CID 124810619) is (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone is CN1CCN(C(=O)[C@H](c2ccc(F)cc2)N(C)C)[C@H](c2ccccc2)C1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone?
The InChIKey is VROCZVPADRQJTR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-23(2)20(17-9-11-18(22)12-10-17)21(26)25-14-13-24(3)15-19(25)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone?
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone has a molecular weight of 355.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124810619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).