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Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate

C31H28F2N2O4S — CID 118872920

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1cccnc1)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C31H28F2N2O4S/c1-3-38-30(36)19-35(18-22-7-5-13-34-17-22)31(37)24-8-4-6-21(14-24)20-39-25-11-9-23(10-12-25)26-15-27(32)28(33)16-29(26)40-2/h4-17H,3,18-20H2,1-2H3
InChIKeyZCBKFNJAENIGMN-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.53
Rot. Bonds11

About Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate

Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate (PubChem CID 118872920) has the molecular formula C31H28F2N2O4S and a molecular weight of 562.64 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate.

Molecular Properties

Compound NameEthyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
PubChem CID118872920
Molecular FormulaC31H28F2N2O4S
Molecular Weight562.64 g/mol
Exact Mass562.17
IUPAC Nameethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1cccnc1)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C31H28F2N2O4S/c1-3-38-30(36)19-35(18-22-7-5-13-34-17-22)31(37)24-8-4-6-21(14-24)20-39-25-11-9-23(10-12-25)26-15-27(32)28(33)16-29(26)40-2/h4-17H,3,18-20H2,1-2H3
InChIKeyZCBKFNJAENIGMN-UHFFFAOYSA-N
XLogP6.53
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate?
The IUPAC name of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate (CID 118872920) is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate.
What is the SMILES notation for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate?
The canonical SMILES for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1cccnc1)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate?
The InChIKey is ZCBKFNJAENIGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O4S/c1-3-38-30(36)19-35(18-22-7-5-13-34-17-22)31(37)24-8-4-6-21(14-24)20-39-25-11-9-23(10-12-25)26-15-27(32)28(33)16-29(26)40-2/h4-17H,3,18-20H2,1-2H3.
What are the key properties of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate?
Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate has a molecular weight of 562.64 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate is sourced from PubChem (CID 118872920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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