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

C28H27F3N2O3 — CID 122600771

IUPAC(6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C([C@@H](O)c1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)23-13-7-10-21(16-23)17-33-24(15-14-20-8-3-1-4-9-20)18-32(19-25(33)34)27(36)26(35)22-11-5-2-6-12-22/h1-13,16,24,26,35H,14-15,17-19H2/t24-,26-/m0/s1
InChIKeyPWHMXAFALGPCIQ-AHWVRZQESA-N
MW496.53 g/mol
LogP4.61
Rot. Bonds7

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

(6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600771) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600771
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name(6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C([C@@H](O)c1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)23-13-7-10-21(16-23)17-33-24(15-14-20-8-3-1-4-9-20)18-32(19-25(33)34)27(36)26(35)22-11-5-2-6-12-22/h1-13,16,24,26,35H,14-15,17-19H2/t24-,26-/m0/s1
InChIKeyPWHMXAFALGPCIQ-AHWVRZQESA-N
XLogP4.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600771) is (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C([C@@H](O)c1ccccc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is PWHMXAFALGPCIQ-AHWVRZQESA-N. The full InChI is InChI=1S/C28H27F3N2O3/c29-28(30,31)23-13-7-10-21(16-23)17-33-24(15-14-20-8-3-1-4-9-20)18-32(19-25(33)34)27(36)26(35)22-11-5-2-6-12-22/h1-13,16,24,26,35H,14-15,17-19H2/t24-,26-/m0/s1.
What are the key properties of (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 496.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).