(2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

C25H23ClF2N2O2S — CID 6734230

IUPAC(2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1cccc(F)c1F)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23ClF2N2O2S/c26-20-8-10-21(11-9-20)33-23-7-2-1-4-18(23)16-29-12-14-30(15-13-29)25(31)32-17-19-5-3-6-22(27)24(19)28/h1-11H,12-17H2
InChIKeyUAZRHSGEJDDLLU-UHFFFAOYSA-N
MW488.99 g/mol
LogP6.22
Rot. Bonds6

About (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

(2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 6734230) has the molecular formula C25H23ClF2N2O2S and a molecular weight of 488.99 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
PubChem CID6734230
Molecular FormulaC25H23ClF2N2O2S
Molecular Weight488.99 g/mol
Exact Mass488.11
IUPAC Name(2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1cccc(F)c1F)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H23ClF2N2O2S/c26-20-8-10-21(11-9-20)33-23-7-2-1-4-18(23)16-29-12-14-30(15-13-29)25(31)32-17-19-5-3-6-22(27)24(19)28/h1-11H,12-17H2
InChIKeyUAZRHSGEJDDLLU-UHFFFAOYSA-N
XLogP6.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]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 (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate (CID 6734230) is (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate is O=C(OCc1cccc(F)c1F)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is UAZRHSGEJDDLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O2S/c26-20-8-10-21(11-9-20)33-23-7-2-1-4-18(23)16-29-12-14-30(15-13-29)25(31)32-17-19-5-3-6-22(27)24(19)28/h1-11H,12-17H2.
What are the key properties of (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
(2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 488.99 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).