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

C23H18F6N2O4S — CID 10280116

IUPAC2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H18F6N2O4S/c1-21(2,20(33)34)35-15-9-3-12(4-10-15)11-30-18(32)16-17(23(27,28)29)31-19(36-16)13-5-7-14(8-6-13)22(24,25)26/h3-10H,11H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyHCSJCPSQGSDDFT-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.02
Rot. Bonds7

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

2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 10280116) has the molecular formula C23H18F6N2O4S and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID10280116
Molecular FormulaC23H18F6N2O4S
Molecular Weight532.46 g/mol
Exact Mass532.09
IUPAC Name2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H18F6N2O4S/c1-21(2,20(33)34)35-15-9-3-12(4-10-15)11-30-18(32)16-17(23(27,28)29)31-19(36-16)13-5-7-14(8-6-13)22(24,25)26/h3-10H,11H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyHCSJCPSQGSDDFT-UHFFFAOYSA-N
XLogP6.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]formamido}methyl)phenoxy]propanoic acid
CID 10297943
2-Methyl-2-{4-[({4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid
CID 10300279
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-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 10280116) is 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is HCSJCPSQGSDDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O4S/c1-21(2,20(33)34)35-15-9-3-12(4-10-15)11-30-18(32)16-17(23(27,28)29)31-19(36-16)13-5-7-14(8-6-13)22(24,25)26/h3-10H,11H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 532.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10280116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).