[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

C24H28F4N2O2S — CID 6736713

IUPAC[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F4N2O2S/c1-23(2,3)33-21-10-5-4-7-17(21)15-29-11-13-30(14-12-29)22(31)32-16-18-19(24(26,27)28)8-6-9-20(18)25/h4-10H,11-16H2,1-3H3
InChIKeySSCVSYHDJLZTOH-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.19
Rot. Bonds5

About [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6736713) has the molecular formula C24H28F4N2O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6736713
Molecular FormulaC24H28F4N2O2S
Molecular Weight484.56 g/mol
Exact Mass484.18
IUPAC Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F4N2O2S/c1-23(2,3)33-21-10-5-4-7-17(21)15-29-11-13-30(14-12-29)22(31)32-16-18-19(24(26,27)28)8-6-9-20(18)25/h4-10H,11-16H2,1-3H3
InChIKeySSCVSYHDJLZTOH-UHFFFAOYSA-N
XLogP6.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 6736713) is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2c(F)cccc2C(F)(F)F)CC1.
What is the InChIKey of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is SSCVSYHDJLZTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O2S/c1-23(2,3)33-21-10-5-4-7-17(21)15-29-11-13-30(14-12-29)22(31)32-16-18-19(24(26,27)28)8-6-9-20(18)25/h4-10H,11-16H2,1-3H3.
What are the key properties of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).