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

C23H20F4N2O4S — CID 18669427

IUPAC2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1nc(-c2cccc(F)c2C(F)(F)F)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H20F4N2O4S/c1-12-18(34-20(29-12)15-5-4-6-16(24)17(15)23(25,26)27)19(30)28-11-13-7-9-14(10-8-13)33-22(2,3)21(31)32/h4-10H,11H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyVUFDUCQHUCWZSX-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.45
Rot. Bonds7

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

2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 18669427) has the molecular formula C23H20F4N2O4S and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID18669427
Molecular FormulaC23H20F4N2O4S
Molecular Weight496.48 g/mol
Exact Mass496.11
IUPAC Name2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1nc(-c2cccc(F)c2C(F)(F)F)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H20F4N2O4S/c1-12-18(34-20(29-12)15-5-4-6-16(24)17(15)23(25,26)27)19(30)28-11-13-7-9-14(10-8-13)33-22(2,3)21(31)32/h4-10H,11H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyVUFDUCQHUCWZSX-UHFFFAOYSA-N
XLogP5.45
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 10116561
ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 10206899
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
2-(2-chlorophenyl)-N-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084095
ethyl 2-methyl-2-[2-methyl-4-[[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoate;2-methyl-2-[2-methyl-4-[[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 173258990
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluoro-6-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42568657
[2-[5-(benzylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridin-4-yl] trifluoromethanesulfonate
CID 87529563
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
2-[[2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]acetyl]amino]acetic acid
CID 29139622
2-(2-hydrazinyl-2-oxoethyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122172016
2-benzyl-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084154
2-(2-fluoro-6-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 42534185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 18669427) is 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1nc(-c2cccc(F)c2C(F)(F)F)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is VUFDUCQHUCWZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O4S/c1-12-18(34-20(29-12)15-5-4-6-16(24)17(15)23(25,26)27)19(30)28-11-13-7-9-14(10-8-13)33-22(2,3)21(31)32/h4-10H,11H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 496.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 18669427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).