methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C35H39FN4O5 — CID 163253294

About methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 163253294) has the molecular formula C35H39FN4O5 and a molecular weight of 614.72 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 163253294
• Molecular Formula: C35H39FN4O5
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.29
• IUPAC Name: methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C(C)C)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H39FN4O5/c1-22(2)34(41)24-7-8-26(28(36)17-24)21-45-33-6-4-5-29(38-33)23-11-14-39(15-12-23)20-32-37-30-10-9-25(35(42)43-3)18-31(30)40(32)19-27-13-16-44-27/h4-10,17-18,22-23,27H,11-16,19-21H2,1-3H3
• InChIKey: SGXXHFGANJTUBL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 163253294) is methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C(C)C)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is SGXXHFGANJTUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O5/c1-22(2)34(41)24-7-8-26(28(36)17-24)21-45-33-6-4-5-29(38-33)23-11-14-39(15-12-23)20-32-37-30-10-9-25(35(42)43-3)18-31(30)40(32)19-27-13-16-44-27/h4-10,17-18,22-23,27H,11-16,19-21H2,1-3H3.

What are the key properties of methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 614.72 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[[2-fluoro-4-(2-methylpropanoyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 163253294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).