tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate

C43H38F3N5O7S2 — CID 160605229

About tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate

tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate (PubChem CID 160605229) has the molecular formula C43H38F3N5O7S2 and a molecular weight of 857.93 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
• PubChem CID: 160605229
• Molecular Formula: C43H38F3N5O7S2
• Molecular Weight: 857.93 g/mol
• Exact Mass: 857.22
• IUPAC Name: tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3-c3ccnc(CCC(=O)OC(C)(C)C)c3)c(C#N)c2)c(OC)c1
• InChI: InChI=1S/C43H38F3N5O7S2/c1-42(2,3)58-40(52)16-11-33-20-29(17-18-48-33)36-22-28(27-7-6-8-32(19-27)43(44,45)46)10-14-38(36)57-37-15-13-35(21-31(37)24-47)60(53,54)51(41-49-26-50-59-41)25-30-9-12-34(55-4)23-39(30)56-5/h6-10,12-15,17-23,26H,11,16,25H2,1-5H3
• InChIKey: REUAVOWUIAGJQK-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 153.83 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.93
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?

The IUPAC name of tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate (CID 160605229) is tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(-c4cccc(C(F)(F)F)c4)cc3-c3ccnc(CCC(=O)OC(C)(C)C)c3)c(C#N)c2)c(OC)c1.

What is the InChIKey of tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?

The InChIKey is REUAVOWUIAGJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F3N5O7S2/c1-42(2,3)58-40(52)16-11-33-20-29(17-18-48-33)36-22-28(27-7-6-8-32(19-27)43(44,45)46)10-14-38(36)57-37-15-13-35(21-31(37)24-47)60(53,54)51(41-49-26-50-59-41)25-30-9-12-34(55-4)23-39(30)56-5/h6-10,12-15,17-23,26H,11,16,25H2,1-5H3.

What are the key properties of tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate?

tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate has a molecular weight of 857.93 g/mol, XLogP of 9.64, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-[2-cyano-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 160605229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).