[3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

C24H29F3N2O2S2 — CID 6736624

IUPAC[3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2cccc(SC(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F3N2O2S2/c1-23(2,3)33-21-10-5-4-8-19(21)16-28-11-13-29(14-12-28)22(30)31-17-18-7-6-9-20(15-18)32-24(25,26)27/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyIQOYLEJLPDBTTB-UHFFFAOYSA-N
MW498.64 g/mol
LogP6.64
Rot. Bonds6

About [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

[3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6736624) has the molecular formula C24H29F3N2O2S2 and a molecular weight of 498.64 g/mol. Its IUPAC name is [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6736624
Molecular FormulaC24H29F3N2O2S2
Molecular Weight498.64 g/mol
Exact Mass498.16
IUPAC Name[3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2cccc(SC(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F3N2O2S2/c1-23(2,3)33-21-10-5-4-8-19(21)16-28-11-13-29(14-12-28)22(30)31-17-18-7-6-9-20(15-18)32-24(25,26)27/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyIQOYLEJLPDBTTB-UHFFFAOYSA-N
XLogP6.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 6736624) is [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)Sc1ccccc1CN1CCN(C(=O)OCc2cccc(SC(F)(F)F)c2)CC1.
What is the InChIKey of [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is IQOYLEJLPDBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2S2/c1-23(2,3)33-21-10-5-4-8-19(21)16-28-11-13-29(14-12-28)22(30)31-17-18-7-6-9-20(15-18)32-24(25,26)27/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
[3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 498.64 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfanyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).