[3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

C26H24ClF3N2O3S — CID 6736856

IUPAC[3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1cccc(OC(F)(F)F)c1)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H24ClF3N2O3S/c27-21-8-10-23(11-9-21)36-24-7-2-1-5-20(24)17-31-12-14-32(15-13-31)25(33)34-18-19-4-3-6-22(16-19)35-26(28,29)30/h1-11,16H,12-15,17-18H2
InChIKeyQPFIHKTZMIVOMN-UHFFFAOYSA-N
MW537.00 g/mol
LogP6.84
Rot. Bonds7

About [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

[3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 6736856) has the molecular formula C26H24ClF3N2O3S and a molecular weight of 537.00 g/mol. Its IUPAC name is [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
PubChem CID6736856
Molecular FormulaC26H24ClF3N2O3S
Molecular Weight537.00 g/mol
Exact Mass536.11
IUPAC Name[3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1cccc(OC(F)(F)F)c1)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H24ClF3N2O3S/c27-21-8-10-23(11-9-21)36-24-7-2-1-5-20(24)17-31-12-14-32(15-13-31)25(33)34-18-19-4-3-6-22(16-19)35-26(28,29)30/h1-11,16H,12-15,17-18H2
InChIKeyQPFIHKTZMIVOMN-UHFFFAOYSA-N
XLogP6.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.00
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate (CID 6736856) is [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate is O=C(OCc1cccc(OC(F)(F)F)c1)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QPFIHKTZMIVOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O3S/c27-21-8-10-23(11-9-21)36-24-7-2-1-5-20(24)17-31-12-14-32(15-13-31)25(33)34-18-19-4-3-6-22(16-19)35-26(28,29)30/h1-11,16H,12-15,17-18H2.
What are the key properties of [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
[3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 537.00 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethoxy)phenyl]methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).