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

C29H29F3N2O3 — CID 122600932

IUPAC(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCO[C@@H](C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H29F3N2O3/c1-37-27(23-12-6-3-7-13-23)28(36)33-19-25(16-15-21-9-4-2-5-10-21)34(26(35)20-33)18-22-11-8-14-24(17-22)29(30,31)32/h2-14,17,25,27H,15-16,18-20H2,1H3/t25-,27+/m0/s1
InChIKeyFEHCHIJDNZJRDF-AHKZPQOWSA-N
MW510.56 g/mol
LogP5.27
Rot. Bonds8

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

(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600932) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600932
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESCO[C@@H](C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H29F3N2O3/c1-37-27(23-12-6-3-7-13-23)28(36)33-19-25(16-15-21-9-4-2-5-10-21)34(26(35)20-33)18-22-11-8-14-24(17-22)29(30,31)32/h2-14,17,25,27H,15-16,18-20H2,1H3/t25-,27+/m0/s1
InChIKeyFEHCHIJDNZJRDF-AHKZPQOWSA-N
XLogP5.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600932) is (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CO[C@@H](C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is FEHCHIJDNZJRDF-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-37-27(23-12-6-3-7-13-23)28(36)33-19-25(16-15-21-9-4-2-5-10-21)34(26(35)20-33)18-22-11-8-14-24(17-22)29(30,31)32/h2-14,17,25,27H,15-16,18-20H2,1H3/t25-,27+/m0/s1.
What are the key properties of (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 510.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).