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

C23H23F3N2O3S — CID 11317226

IUPAC2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
SMILESCCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H23F3N2O3S/c1-4-28(18-9-10-19(14(2)11-18)31-13-21(29)30)12-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3,(H,29,30)
InChIKeyNPSSICZZUQXFNB-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.94
Rot. Bonds8

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

2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid (PubChem CID 11317226) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
PubChem CID11317226
Molecular FormulaC23H23F3N2O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC Name2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
SMILESCCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C23H23F3N2O3S/c1-4-28(18-9-10-19(14(2)11-18)31-13-21(29)30)12-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3,(H,29,30)
InChIKeyNPSSICZZUQXFNB-UHFFFAOYSA-N
XLogP5.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid (CID 11317226) is 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid is CCN(Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?
The InChIKey is NPSSICZZUQXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-4-28(18-9-10-19(14(2)11-18)31-13-21(29)30)12-20-15(3)27-22(32-20)16-5-7-17(8-6-16)23(24,25)26/h5-11H,4,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid?
2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid has a molecular weight of 464.51 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11317226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).