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

C24H32F2N2O2S — CID 155769418

IUPAC1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
SMILESCC(O)CN1[C@H](C)CN(CCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H32F2N2O2S/c1-17-14-27(15-18(2)28(17)16-19(3)29)12-13-31(30)24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21/h4-11,17-19,24,29H,12-16H2,1-3H3/t17-,18+,19?,31?
InChIKeyOTDIVKIWFIAMSC-UFXHZAECSA-N
MW450.60 g/mol
LogP3.58
Rot. Bonds8

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

1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol (PubChem CID 155769418) has the molecular formula C24H32F2N2O2S and a molecular weight of 450.60 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
PubChem CID155769418
Molecular FormulaC24H32F2N2O2S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
SMILESCC(O)CN1[C@H](C)CN(CCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H32F2N2O2S/c1-17-14-27(15-18(2)28(17)16-19(3)29)12-13-31(30)24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21/h4-11,17-19,24,29H,12-16H2,1-3H3/t17-,18+,19?,31?
InChIKeyOTDIVKIWFIAMSC-UFXHZAECSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.58
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]propan-2-ol?
The IUPAC name of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol (CID 155769418) is 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol is CC(O)CN1[C@H](C)CN(CCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
The InChIKey is OTDIVKIWFIAMSC-UFXHZAECSA-N. The full InChI is InChI=1S/C24H32F2N2O2S/c1-17-14-27(15-18(2)28(17)16-19(3)29)12-13-31(30)24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21/h4-11,17-19,24,29H,12-16H2,1-3H3/t17-,18+,19?,31?.
What are the key properties of 1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol has a molecular weight of 450.60 g/mol, XLogP of 3.58, 8 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]propan-2-ol is sourced from PubChem (CID 155769418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).