(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine

C21H26F2N2S — CID 142590736

IUPAC(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1
InChIInChI=1S/C21H26F2N2S/c1-15-13-25(14-16(2)24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+
InChIKeyVWCPEARXGTWKHO-IYBDPMFKSA-N
MW376.52 g/mol
LogP4.47
Rot. Bonds6

About (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine

(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine (PubChem CID 142590736) has the molecular formula C21H26F2N2S and a molecular weight of 376.52 g/mol. Its IUPAC name is (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine
PubChem CID142590736
Molecular FormulaC21H26F2N2S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1
InChIInChI=1S/C21H26F2N2S/c1-15-13-25(14-16(2)24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+
InChIKeyVWCPEARXGTWKHO-IYBDPMFKSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine?
The IUPAC name of (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine (CID 142590736) is (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine.
What is the SMILES notation for (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine?
The canonical SMILES for (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine is C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1.
What is the InChIKey of (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine?
The InChIKey is VWCPEARXGTWKHO-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H26F2N2S/c1-15-13-25(14-16(2)24-15)11-12-26-21(17-3-7-19(22)8-4-17)18-5-9-20(23)10-6-18/h3-10,15-16,21,24H,11-14H2,1-2H3/t15-,16+.
What are the key properties of (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine?
(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine has a molecular weight of 376.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 142590736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).