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

C26H24F3N3O2 — CID 122600854

IUPAC(6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(c1ccccn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C26H24F3N3O2/c27-26(28,29)21-10-6-9-20(15-21)16-32-22(13-12-19-7-2-1-3-8-19)17-31(18-24(32)33)25(34)23-11-4-5-14-30-23/h1-11,14-15,22H,12-13,16-18H2/t22-/m0/s1
InChIKeyDXBNZYOSJHQYMK-QFIPXVFZSA-N
MW467.49 g/mol
LogP4.59
Rot. Bonds6

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

(6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600854) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600854
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name(6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(c1ccccn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C26H24F3N3O2/c27-26(28,29)21-10-6-9-20(15-21)16-32-22(13-12-19-7-2-1-3-8-19)17-31(18-24(32)33)25(34)23-11-4-5-14-30-23/h1-11,14-15,22H,12-13,16-18H2/t22-/m0/s1
InChIKeyDXBNZYOSJHQYMK-QFIPXVFZSA-N
XLogP4.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600854) is (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(c1ccccn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is DXBNZYOSJHQYMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c27-26(28,29)21-10-6-9-20(15-21)16-32-22(13-12-19-7-2-1-3-8-19)17-31(18-24(32)33)25(34)23-11-4-5-14-30-23/h1-11,14-15,22H,12-13,16-18H2/t22-/m0/s1.
What are the key properties of (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 467.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).