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

C24H32F2N2OS — CID 150357966

IUPAC(2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H32F2N2OS/c1-17-14-27(15-18(2)28(17)16-19(3)29)12-13-30-24(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-/m0/s1
InChIKeyGVCYHQGCEQPNRF-OTWHNJEPSA-N
MW434.60 g/mol
LogP4.56
Rot. Bonds8

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

(2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol (PubChem CID 150357966) has the molecular formula C24H32F2N2OS and a molecular weight of 434.60 g/mol. Its IUPAC name is (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
PubChem CID150357966
Molecular FormulaC24H32F2N2OS
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name(2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C24H32F2N2OS/c1-17-14-27(15-18(2)28(17)16-19(3)29)12-13-30-24(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-/m0/s1
InChIKeyGVCYHQGCEQPNRF-OTWHNJEPSA-N
XLogP4.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol (CID 150357966) is (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol is C[C@H](O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
The InChIKey is GVCYHQGCEQPNRF-OTWHNJEPSA-N. The full InChI is InChI=1S/C24H32F2N2OS/c1-17-14-27(15-18(2)28(17)16-19(3)29)12-13-30-24(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-/m0/s1.
What are the key properties of (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol has a molecular weight of 434.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6R)-4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,6-dimethylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 150357966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).