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

C22H15F3N4O3S — CID 162757240

IUPAC4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H15F3N4O3S/c1-12-19(17-4-2-3-16(29-17)13-5-7-14(8-6-13)20(30)31)33-18(28-12)11-32-21-26-9-15(10-27-21)22(23,24)25/h2-10H,11H2,1H3,(H,30,31)
InChIKeyOXCLTXCMJMLVHA-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.27
Rot. Bonds6

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

4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757240) has the molecular formula C22H15F3N4O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757240
Molecular FormulaC22H15F3N4O3S
Molecular Weight472.45 g/mol
Exact Mass472.08
IUPAC Name4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H15F3N4O3S/c1-12-19(17-4-2-3-16(29-17)13-5-7-14(8-6-13)20(30)31)33-18(28-12)11-32-21-26-9-15(10-27-21)22(23,24)25/h2-10H,11H2,1H3,(H,30,31)
InChIKeyOXCLTXCMJMLVHA-UHFFFAOYSA-N
XLogP5.27
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757240) is 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ncc(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)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is OXCLTXCMJMLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3S/c1-12-19(17-4-2-3-16(29-17)13-5-7-14(8-6-13)20(30)31)33-18(28-12)11-32-21-26-9-15(10-27-21)22(23,24)25/h2-10H,11H2,1H3,(H,30,31).
What are the key properties of 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 472.45 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).