1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol

C30H36F2N2O2S — CID 155769438

IUPAC1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol
SMILESC[C@@H]1CN(CCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIInChI=1S/C30H36F2N2O2S/c1-22-19-33(20-23(2)34(22)21-29(35)18-24-6-4-3-5-7-24)16-17-37(36)30(25-8-12-27(31)13-9-25)26-10-14-28(32)15-11-26/h3-15,22-23,29-30,35H,16-21H2,1-2H3/t22-,23+,29?,37?
InChIKeyJEQFZUJUYZOZAL-PJTSRXMTSA-N
MW526.69 g/mol
LogP4.80
Rot. Bonds10

About 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol

1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 155769438) has the molecular formula C30H36F2N2O2S and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol
PubChem CID155769438
Molecular FormulaC30H36F2N2O2S
Molecular Weight526.69 g/mol
Exact Mass526.25
IUPAC Name1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol
SMILESC[C@@H]1CN(CCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIInChI=1S/C30H36F2N2O2S/c1-22-19-33(20-23(2)34(22)21-29(35)18-24-6-4-3-5-7-24)16-17-37(36)30(25-8-12-27(31)13-9-25)26-10-14-28(32)15-11-26/h3-15,22-23,29-30,35H,16-21H2,1-2H3/t22-,23+,29?,37?
InChIKeyJEQFZUJUYZOZAL-PJTSRXMTSA-N
XLogP4.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol (CID 155769438) is 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol is C[C@@H]1CN(CCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1.
What is the InChIKey of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is JEQFZUJUYZOZAL-PJTSRXMTSA-N. The full InChI is InChI=1S/C30H36F2N2O2S/c1-22-19-33(20-23(2)34(22)21-29(35)18-24-6-4-3-5-7-24)16-17-37(36)30(25-8-12-27(31)13-9-25)26-10-14-28(32)15-11-26/h3-15,22-23,29-30,35H,16-21H2,1-2H3/t22-,23+,29?,37?.
What are the key properties of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol?
1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 526.69 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 155769438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).