2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C31H31F3N2O4S — CID 58907104

About 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58907104) has the molecular formula C31H31F3N2O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 58907104
• Molecular Formula: C31H31F3N2O4S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
• SMILES: COc1ccccc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
• InChI: InChI=1S/C31H31F3N2O4S/c1-19-16-21(10-15-25(19)40-30(3,4)29(37)38)17-36(18-23-8-6-7-9-26(23)39-5)28-20(2)35-27(41-28)22-11-13-24(14-12-22)31(32,33)34/h6-16H,17-18H2,1-5H3,(H,37,38)
• InChIKey: QEUBUYBQUVCCQS-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 58907104) is 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is COc1ccccc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.

What is the InChIKey of 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?

The InChIKey is QEUBUYBQUVCCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4S/c1-19-16-21(10-15-25(19)40-30(3,4)29(37)38)17-36(18-23-8-6-7-9-26(23)39-5)28-20(2)35-27(41-28)22-11-13-24(14-12-22)31(32,33)34/h6-16H,17-18H2,1-5H3,(H,37,38).

What are the key properties of 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?

2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 584.66 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58907104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).