methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C32H34ClFN4O6 — CID 170752281

About methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 170752281) has the molecular formula C32H34ClFN4O6 and a molecular weight of 625.10 g/mol. Its IUPAC name is methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170752281
• Molecular Formula: C32H34ClFN4O6
• Molecular Weight: 625.10 g/mol
• Exact Mass: 624.22
• IUPAC Name: methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CC[C@H](Oc4ccnc(COc5ccc(Cl)cc5F)c4)C[C@@H]3CO)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H34ClFN4O6/c1-41-32(40)20-2-4-28-29(12-20)38(16-26-8-11-42-26)31(36-28)17-37-10-7-25(15-23(37)18-39)44-24-6-9-35-22(14-24)19-43-30-5-3-21(33)13-27(30)34/h2-6,9,12-14,23,25-26,39H,7-8,10-11,15-19H2,1H3/t23-,25+,26+/m1/s1
• InChIKey: MIDNWHLFMYTLLH-AFESJLNVSA-N
• XLogP: 4.78
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.10
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 170752281) is methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC[C@H](Oc4ccnc(COc5ccc(Cl)cc5F)c4)C[C@@H]3CO)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is MIDNWHLFMYTLLH-AFESJLNVSA-N. The full InChI is InChI=1S/C32H34ClFN4O6/c1-41-32(40)20-2-4-28-29(12-20)38(16-26-8-11-42-26)31(36-28)17-37-10-7-25(15-23(37)18-39)44-24-6-9-35-22(14-24)19-43-30-5-3-21(33)13-27(30)34/h2-6,9,12-14,23,25-26,39H,7-8,10-11,15-19H2,1H3/t23-,25+,26+/m1/s1.

What are the key properties of methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 625.10 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R,4S)-4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-2-(hydroxymethyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170752281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).