3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

About 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 156756649) has the molecular formula C35H36F3N3O3Si and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name	3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID	156756649
Molecular Formula	C35H36F3N3O3Si
Molecular Weight	631.77 g/mol
Exact Mass	631.25
IUPAC Name	3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILES	Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChI	InChI=1S/C35H36F3N3O3Si/c1-23-16-17-25(30(21-31(42)43)29-18-19-41-32(24(29)2)39-40-33(41)35(36,37)38)20-26(23)22-44-45(34(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-20,30H,21-22H2,1-5H3,(H,42,43)
InChIKey	DFVIHOFBHRJTQF-UHFFFAOYSA-N
XLogP	7.05
TPSA	76.72 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 156756649) is 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

What is the SMILES notation for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is DFVIHOFBHRJTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3Si/c1-23-16-17-25(30(21-31(42)43)29-18-19-41-32(24(29)2)39-40-33(41)35(36,37)38)20-26(23)22-44-45(34(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-20,30H,21-22H2,1-5H3,(H,42,43).

What are the key properties of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 631.77 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 156756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).