[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate

C30H29F3N2O4 — CID 122600775

IUPAC[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C30H29F3N2O4/c1-21(36)39-28(24-12-6-3-7-13-24)29(38)34-19-26(16-15-22-9-4-2-5-10-22)35(27(37)20-34)18-23-11-8-14-25(17-23)30(31,32)33/h2-14,17,26,28H,15-16,18-20H2,1H3/t26-,28-/m0/s1
InChIKeyHJSJFHBDWSHTHV-XCZPVHLTSA-N
MW538.57 g/mol
LogP5.18
Rot. Bonds8

About [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate

[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate (PubChem CID 122600775) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate
PubChem CID122600775
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C30H29F3N2O4/c1-21(36)39-28(24-12-6-3-7-13-24)29(38)34-19-26(16-15-22-9-4-2-5-10-22)35(27(37)20-34)18-23-11-8-14-25(17-23)30(31,32)33/h2-14,17,26,28H,15-16,18-20H2,1H3/t26-,28-/m0/s1
InChIKeyHJSJFHBDWSHTHV-XCZPVHLTSA-N
XLogP5.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate (CID 122600775) is [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate?
The InChIKey is HJSJFHBDWSHTHV-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-21(36)39-28(24-12-6-3-7-13-24)29(38)34-19-26(16-15-22-9-4-2-5-10-22)35(27(37)20-34)18-23-11-8-14-25(17-23)30(31,32)33/h2-14,17,26,28H,15-16,18-20H2,1H3/t26-,28-/m0/s1.
What are the key properties of [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate?
[(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate has a molecular weight of 538.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-2-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 122600775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).