2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C26H21F3N2O6S — CID 11663931

IUPAC2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C26H21F3N2O6S/c1-15-11-19(8-9-20(15)36-14-23(32)33)35-13-22-31-24(17-5-10-21(34-2)30-12-17)25(38-22)16-3-6-18(7-4-16)37-26(27,28)29/h3-12H,13-14H2,1-2H3,(H,32,33)
InChIKeyXNAWXFHJMUGSMC-UHFFFAOYSA-N
MW546.52 g/mol
LogP6.13
Rot. Bonds10

About 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 11663931) has the molecular formula C26H21F3N2O6S and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID11663931
Molecular FormulaC26H21F3N2O6S
Molecular Weight546.52 g/mol
Exact Mass546.11
IUPAC Name2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C26H21F3N2O6S/c1-15-11-19(8-9-20(15)36-14-23(32)33)35-13-22-31-24(17-5-10-21(34-2)30-12-17)25(38-22)16-3-6-18(7-4-16)37-26(27,28)29/h3-12H,13-14H2,1-2H3,(H,32,33)
InChIKeyXNAWXFHJMUGSMC-UHFFFAOYSA-N
XLogP6.13
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 11663931) is 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is XNAWXFHJMUGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O6S/c1-15-11-19(8-9-20(15)36-14-23(32)33)35-13-22-31-24(17-5-10-21(34-2)30-12-17)25(38-22)16-3-6-18(7-4-16)37-26(27,28)29/h3-12H,13-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 546.52 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(6-methoxy-3-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11663931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).