4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C23H16F3N3O3S — CID 162757332

IUPAC4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ccc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H16F3N3O3S/c1-13-21(18-4-2-3-17(29-18)14-5-7-15(8-6-14)22(30)31)33-20(28-13)12-32-19-10-9-16(11-27-19)23(24,25)26/h2-11H,12H2,1H3,(H,30,31)
InChIKeyASLFDLJWWWQAIO-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.87
Rot. Bonds6

About 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757332) has the molecular formula C23H16F3N3O3S and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757332
Molecular FormulaC23H16F3N3O3S
Molecular Weight471.46 g/mol
Exact Mass471.09
IUPAC Name4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ccc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H16F3N3O3S/c1-13-21(18-4-2-3-17(29-18)14-5-7-15(8-6-14)22(30)31)33-20(28-13)12-32-19-10-9-16(11-27-19)23(24,25)26/h2-11H,12H2,1H3,(H,30,31)
InChIKeyASLFDLJWWWQAIO-UHFFFAOYSA-N
XLogP5.87
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757332) is 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ccc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is ASLFDLJWWWQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3S/c1-13-21(18-4-2-3-17(29-18)14-5-7-15(8-6-14)22(30)31)33-20(28-13)12-32-19-10-9-16(11-27-19)23(24,25)26/h2-11H,12H2,1H3,(H,30,31).
What are the key properties of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 471.46 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).