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

C31H28F2N2O4S — CID 118872920

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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Related Compounds

ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
CID 118872926
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
CID 118872917
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate
CID 118872895
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 118872714
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
CID 118872639
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 42248306

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).