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

C31H31F3N4O4 — CID 155299072

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

3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155299072) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155299072
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(C4C=CC=C(OCc5cccc(C(F)(F)F)c5)N4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H31F3N4O4/c32-31(33,34)23-4-1-3-20(15-23)19-42-29-6-2-5-25(36-29)21-9-12-37(13-10-21)18-28-35-26-8-7-22(30(39)40)16-27(26)38(28)17-24-11-14-41-24/h1-9,15-16,24-25,36H,10-14,17-19H2,(H,39,40)
• InChIKey: PAOJWCJBSHIMEE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 155299072) is 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-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-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(C4C=CC=C(OCc5cccc(C(F)(F)F)c5)N4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PAOJWCJBSHIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c32-31(33,34)23-4-1-3-20(15-23)19-42-29-6-2-5-25(36-29)21-9-12-37(13-10-21)18-28-35-26-8-7-22(30(39)40)16-27(26)38(28)17-24-11-14-41-24/h1-9,15-16,24-25,36H,10-14,17-19H2,(H,39,40).

What are the key properties of 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 580.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155299072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).