2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid

C23H21F3N2O5S — CID 10300279

IUPAC2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H21F3N2O5S/c1-13-18(34-20(28-13)15-6-10-17(11-7-15)33-23(24,25)26)19(29)27-12-14-4-8-16(9-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyUOKLODYFAVGQRH-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.19
Rot. Bonds8

About 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 10300279) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID10300279
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H21F3N2O5S/c1-13-18(34-20(28-13)15-6-10-17(11-7-15)33-23(24,25)26)19(29)27-12-14-4-8-16(9-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyUOKLODYFAVGQRH-UHFFFAOYSA-N
XLogP5.19
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-Methyl-2-(4-(((4-methyl-2-(4-trifluoromethylphenyl)-thiazol-5-ylcarbonyl)amino)methyl)phenoxy)propionic acid
CID 9956726
2-Methyl-2-{4-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}formamido)methyl]phenoxy}propanoic acid
CID 10116561
2-[4-({[2-(4-Methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10138146
2-Methyl-2-phenoxypropanoic acid, 27
CID 10141305
2-[4-({[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10159635
2-[4-({[2-(4-Tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10162063
2-Methyl-2-{4-[2-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)ethyl]phenoxy}propanoic acid
CID 10163556
2-[4-({[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid
CID 10275334
2-Methyl-2-[4-({[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]formamido}methyl)phenoxy]propanoic acid
CID 10280116
2-Methyl-2-[4-({[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]formamido}methyl)phenoxy]propanoic acid
CID 10297943
2-Methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)amino]methyl}phenoxy)propanoic acid
CID 16109190
2-Methyl-2-{4-[({4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
CID 16109209

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 10300279) is 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is UOKLODYFAVGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c1-13-18(34-20(28-13)15-6-10-17(11-7-15)33-23(24,25)26)19(29)27-12-14-4-8-16(9-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 494.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10300279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).