[cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C26H23ClF3N3O3S — CID 23337828

IUPAC[cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCSc1ccccc1Oc1cccc(C(C#N)OC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)n1
InChIInChI=1S/C26H23ClF3N3O3S/c1-15(2)24(33-18-12-11-16(13-17(18)27)26(28,29)30)25(34)36-21(14-31)19-7-6-10-23(32-19)35-20-8-4-5-9-22(20)37-3/h4-13,15,21,24,33H,1-3H3
InChIKeyCBWLLJITFMWGPL-UHFFFAOYSA-N
MW550.00 g/mol
LogP7.51
Rot. Bonds9

About [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

[cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 23337828) has the molecular formula C26H23ClF3N3O3S and a molecular weight of 550.00 g/mol. Its IUPAC name is [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID23337828
Molecular FormulaC26H23ClF3N3O3S
Molecular Weight550.00 g/mol
Exact Mass549.11
IUPAC Name[cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCSc1ccccc1Oc1cccc(C(C#N)OC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)n1
InChIInChI=1S/C26H23ClF3N3O3S/c1-15(2)24(33-18-12-11-16(13-17(18)27)26(28,29)30)25(34)36-21(14-31)19-7-6-10-23(32-19)35-20-8-4-5-9-22(20)37-3/h4-13,15,21,24,33H,1-3H3
InChIKeyCBWLLJITFMWGPL-UHFFFAOYSA-N
XLogP7.51
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 23337828) is [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CSc1ccccc1Oc1cccc(C(C#N)OC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)n1.
What is the InChIKey of [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is CBWLLJITFMWGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3S/c1-15(2)24(33-18-12-11-16(13-17(18)27)26(28,29)30)25(34)36-21(14-31)19-7-6-10-23(32-19)35-20-8-4-5-9-22(20)37-3/h4-13,15,21,24,33H,1-3H3.
What are the key properties of [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 550.00 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[6-(2-methylsulfanylphenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 23337828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).