3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

C28H26F3N5O4S — CID 155190668

IUPAC3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4csc(OCc5ccc(C(F)(F)F)nc5)n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C28H26F3N5O4S/c29-28(30,31)24-4-1-17(12-32-24)15-40-27-34-22(16-41-27)18-5-8-35(9-6-18)14-25-33-21-3-2-19(26(37)38)11-23(21)36(25)13-20-7-10-39-20/h1-5,11-12,16,20H,6-10,13-15H2,(H,37,38)
InChIKeyYTEMOZFOFLCYLU-UHFFFAOYSA-N
MW585.61 g/mol
LogP5.26
Rot. Bonds9

About 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190668) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID155190668
Molecular FormulaC28H26F3N5O4S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC Name3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4csc(OCc5ccc(C(F)(F)F)nc5)n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C28H26F3N5O4S/c29-28(30,31)24-4-1-17(12-32-24)15-40-27-34-22(16-41-27)18-5-8-35(9-6-18)14-25-33-21-3-2-19(26(37)38)11-23(21)36(25)13-20-7-10-39-20/h1-5,11-12,16,20H,6-10,13-15H2,(H,37,38)
InChIKeyYTEMOZFOFLCYLU-UHFFFAOYSA-N
XLogP5.26
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190668) is 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4csc(OCc5ccc(C(F)(F)F)nc5)n4)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is YTEMOZFOFLCYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c29-28(30,31)24-4-1-17(12-32-24)15-40-27-34-22(16-41-27)18-5-8-35(9-6-18)14-25-33-21-3-2-19(26(37)38)11-23(21)36(25)13-20-7-10-39-20/h1-5,11-12,16,20H,6-10,13-15H2,(H,37,38).
What are the key properties of 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?
3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-2-ylmethyl)-2-[[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).