(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C30H29F3N2O4 — CID 122600644

IUPAC(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C30H29F3N2O4/c31-30(32,33)24-8-4-7-23(15-24)17-35-25(12-9-21-5-2-1-3-6-21)18-34(19-29(35)37)28(36)14-11-22-10-13-26-27(16-22)39-20-38-26/h1-8,10,13,15-16,25H,9,11-12,14,17-20H2/t25-/m0/s1
InChIKeyQDQRAUYDOIOQTI-VWLOTQADSA-N
MW538.57 g/mol
LogP5.24
Rot. Bonds8

About (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600644) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600644
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C30H29F3N2O4/c31-30(32,33)24-8-4-7-23(15-24)17-35-25(12-9-21-5-2-1-3-6-21)18-34(19-29(35)37)28(36)14-11-22-10-13-26-27(16-22)39-20-38-26/h1-8,10,13,15-16,25H,9,11-12,14,17-20H2/t25-/m0/s1
InChIKeyQDQRAUYDOIOQTI-VWLOTQADSA-N
XLogP5.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600644) is (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(CCc1ccc2c(c1)OCO2)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is QDQRAUYDOIOQTI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c31-30(32,33)24-8-4-7-23(15-24)17-35-25(12-9-21-5-2-1-3-6-21)18-34(19-29(35)37)28(36)14-11-22-10-13-26-27(16-22)39-20-38-26/h1-8,10,13,15-16,25H,9,11-12,14,17-20H2/t25-/m0/s1.
What are the key properties of (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 538.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).