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

C32H35FN4O6S — CID 175451154

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

methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175451154) has the molecular formula C32H35FN4O6S and a molecular weight of 622.72 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175451154
• Molecular Formula: C32H35FN4O6S
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.23
• IUPAC Name: methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(S(C)(=O)=O)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H35FN4O6S/c1-41-32(38)22-7-9-28-29(16-22)37(18-24-12-15-42-24)30(34-28)19-36-13-10-21(11-14-36)27-4-3-5-31(35-27)43-20-23-6-8-25(17-26(23)33)44(2,39)40/h3-9,16-17,21,24H,10-15,18-20H2,1-2H3
• InChIKey: HNJACOYIRQHZIQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 112.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175451154) is methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(S(C)(=O)=O)cc5F)n4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is HNJACOYIRQHZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O6S/c1-41-32(38)22-7-9-28-29(16-22)37(18-24-12-15-42-24)30(34-28)19-36-13-10-21(11-14-36)27-4-3-5-31(35-27)43-20-23-6-8-25(17-26(23)33)44(2,39)40/h3-9,16-17,21,24H,10-15,18-20H2,1-2H3.

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

methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 622.72 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(2-fluoro-4-methylsulfonylphenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175451154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).