1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

C27H27F5N2OS — CID 134133661

IUPAC1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H27F5N2OS/c28-24-9-3-21(4-10-24)26(22-5-11-25(29)12-6-22)36(35)18-17-33-13-15-34(16-14-33)19-20-1-7-23(8-2-20)27(30,31)32/h1-12,26H,13-19H2
InChIKeyZLPMRLCQUWEZEV-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.64
Rot. Bonds8

About 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 134133661) has the molecular formula C27H27F5N2OS and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID134133661
Molecular FormulaC27H27F5N2OS
Molecular Weight522.58 g/mol
Exact Mass522.18
IUPAC Name1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H27F5N2OS/c28-24-9-3-21(4-10-24)26(22-5-11-25(29)12-6-22)36(35)18-17-33-13-15-34(16-14-33)19-20-1-7-23(8-2-20)27(30,31)32/h1-12,26H,13-19H2
InChIKeyZLPMRLCQUWEZEV-UHFFFAOYSA-N
XLogP5.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 134133661) is 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is O=S(CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is ZLPMRLCQUWEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N2OS/c28-24-9-3-21(4-10-24)26(22-5-11-25(29)12-6-22)36(35)18-17-33-13-15-34(16-14-33)19-20-1-7-23(8-2-20)27(30,31)32/h1-12,26H,13-19H2.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 522.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 134133661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).