(6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C29H30F3N3O2 — CID 122600662

IUPAC(6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCN(C)c1cccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)c1
InChIInChI=1S/C29H30F3N3O2/c1-33(2)25-13-7-11-23(17-25)28(37)34-19-26(15-14-21-8-4-3-5-9-21)35(27(36)20-34)18-22-10-6-12-24(16-22)29(30,31)32/h3-13,16-17,26H,14-15,18-20H2,1-2H3/t26-/m0/s1
InChIKeyZMVGAZHKEXVWJF-SANMLTNESA-N
MW509.57 g/mol
LogP5.26
Rot. Bonds7

About (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600662) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600662
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name(6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCN(C)c1cccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)c1
InChIInChI=1S/C29H30F3N3O2/c1-33(2)25-13-7-11-23(17-25)28(37)34-19-26(15-14-21-8-4-3-5-9-21)35(27(36)20-34)18-22-10-6-12-24(16-22)29(30,31)32/h3-13,16-17,26H,14-15,18-20H2,1-2H3/t26-/m0/s1
InChIKeyZMVGAZHKEXVWJF-SANMLTNESA-N
XLogP5.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600662) is (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CN(C)c1cccc(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)c1.
What is the InChIKey of (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is ZMVGAZHKEXVWJF-SANMLTNESA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-33(2)25-13-7-11-23(17-25)28(37)34-19-26(15-14-21-8-4-3-5-9-21)35(27(36)20-34)18-22-10-6-12-24(16-22)29(30,31)32/h3-13,16-17,26H,14-15,18-20H2,1-2H3/t26-/m0/s1.
What are the key properties of (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 509.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[3-(dimethylamino)benzoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).