(2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

C25H22ClF3N2O2S — CID 6734894

IUPAC(2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1c(F)ccc(F)c1F)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22ClF3N2O2S/c26-18-5-7-19(8-6-18)34-23-4-2-1-3-17(23)15-30-11-13-31(14-12-30)25(32)33-16-20-21(27)9-10-22(28)24(20)29/h1-10H,11-16H2
InChIKeySFGKGPDXQGKQNU-UHFFFAOYSA-N
MW506.98 g/mol
LogP6.36
Rot. Bonds6

About (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

(2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 6734894) has the molecular formula C25H22ClF3N2O2S and a molecular weight of 506.98 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
PubChem CID6734894
Molecular FormulaC25H22ClF3N2O2S
Molecular Weight506.98 g/mol
Exact Mass506.10
IUPAC Name(2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1c(F)ccc(F)c1F)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22ClF3N2O2S/c26-18-5-7-19(8-6-18)34-23-4-2-1-3-17(23)15-30-11-13-31(14-12-30)25(32)33-16-20-21(27)9-10-22(28)24(20)29/h1-10H,11-16H2
InChIKeySFGKGPDXQGKQNU-UHFFFAOYSA-N
XLogP6.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate (CID 6734894) is (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate is O=C(OCc1c(F)ccc(F)c1F)N1CCN(Cc2ccccc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SFGKGPDXQGKQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O2S/c26-18-5-7-19(8-6-18)34-23-4-2-1-3-17(23)15-30-11-13-31(14-12-30)25(32)33-16-20-21(27)9-10-22(28)24(20)29/h1-10H,11-16H2.
What are the key properties of (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate?
(2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 506.98 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).