methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C33H33FN4O5 — CID 175522660

About methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175522660) has the molecular formula C33H33FN4O5 and a molecular weight of 584.65 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175522660
• Molecular Formula: C33H33FN4O5
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.24
• IUPAC Name: methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(OCc5ccc(C#N)cc5F)c4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C33H33FN4O5/c1-40-33(39)23-7-8-30-31(16-23)38(19-28-11-14-41-28)32(36-30)20-37-12-9-25(10-13-37)43-27-4-2-3-26(17-27)42-21-24-6-5-22(18-35)15-29(24)34/h2-8,15-17,25,28H,9-14,19-21H2,1H3
• InChIKey: QJXRUYIDIQFQJI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 98.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175522660) is methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(OCc5ccc(C#N)cc5F)c4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is QJXRUYIDIQFQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O5/c1-40-33(39)23-7-8-30-31(16-23)38(19-28-11-14-41-28)32(36-30)20-37-12-9-25(10-13-37)43-27-4-2-3-26(17-27)42-21-24-6-5-22(18-35)15-29(24)34/h2-8,15-17,25,28H,9-14,19-21H2,1H3.

What are the key properties of methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 584.65 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175522660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).