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

C24H23F3N2O4S — CID 10141305

IUPAC2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H23F3N2O4S/c1-14-19(34-20(28-14)16-7-9-17(10-8-16)24(25,26)27)21(30)29(4)13-15-5-11-18(12-6-15)33-23(2,3)22(31)32/h5-12H,13H2,1-4H3,(H,31,32)
InChIKeyLNPYUCKFDARPOI-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.65
Rot. Bonds7

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

2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 10141305) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID10141305
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC Name2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C24H23F3N2O4S/c1-14-19(34-20(28-14)16-7-9-17(10-8-16)24(25,26)27)21(30)29(4)13-15-5-11-18(12-6-15)33-23(2,3)22(31)32/h5-12H,13H2,1-4H3,(H,31,32)
InChIKeyLNPYUCKFDARPOI-UHFFFAOYSA-N
XLogP5.65
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 10141305) is 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)Cc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is LNPYUCKFDARPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-14-19(34-20(28-14)16-7-9-17(10-8-16)24(25,26)27)21(30)29(4)13-15-5-11-18(12-6-15)33-23(2,3)22(31)32/h5-12H,13H2,1-4H3,(H,31,32).
What are the key properties of 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 492.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 10141305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).