[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate

C37H50FN7O3 — CID 58096469

About [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate (PubChem CID 58096469) has the molecular formula C37H50FN7O3 and a molecular weight of 659.85 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate.

Molecular Properties

• Compound Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate
• PubChem CID: 58096469
• Molecular Formula: C37H50FN7O3
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.40
• IUPAC Name: [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate
• SMILES: CCCCCCCCCN(CC)C(=O)OCOc1ccnc(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
• InChI: InChI=1S/C37H50FN7O3/c1-4-6-7-8-9-10-13-24-43(5-2)37(46)48-28-47-34-20-23-39-35(41-34)42(3)31-21-25-44(26-22-31)36-40-32-14-11-12-15-33(32)45(36)27-29-16-18-30(38)19-17-29/h11-12,14-20,23,31H,4-10,13,21-22,24-28H2,1-3H3
• InChIKey: AXBKDRSWXHSBJC-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 88.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate?

The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate (CID 58096469) is [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate.

What is the SMILES notation for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate?

The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate is CCCCCCCCCN(CC)C(=O)OCOc1ccnc(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.

What is the InChIKey of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate?

The InChIKey is AXBKDRSWXHSBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O3/c1-4-6-7-8-9-10-13-24-43(5-2)37(46)48-28-47-34-20-23-39-35(41-34)42(3)31-21-25-44(26-22-31)36-40-32-14-11-12-15-33(32)45(36)27-29-16-18-30(38)19-17-29/h11-12,14-20,23,31H,4-10,13,21-22,24-28H2,1-3H3.

What are the key properties of [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate?

[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate has a molecular weight of 659.85 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-yl]oxymethyl N-ethyl-N-nonylcarbamate is sourced from PubChem (CID 58096469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).