[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C37H44F3N5O5 — CID 18464928

About [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464928) has the molecular formula C37H44F3N5O5 and a molecular weight of 695.78 g/mol. Its IUPAC name is [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 18464928
• Molecular Formula: C37H44F3N5O5
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.33
• IUPAC Name: [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4CCOC(F)(F)F)CC3)(c3ccccc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C37H44F3N5O5/c1-47-31-24-27(25-32(48-2)33(31)49-3)34(46)44-19-15-36(26-44,28-10-5-4-6-11-28)14-18-42-16-9-17-43(21-20-42)35-41-29-12-7-8-13-30(29)45(35)22-23-50-37(38,39)40/h4-8,10-13,24-25H,9,14-23,26H2,1-3H3
• InChIKey: DYAXHWDCJXLBKZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464928) is [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCCN(c4nc5ccccc5n4CCOC(F)(F)F)CC3)(c3ccccc3)C2)cc(OC)c1OC.

What is the InChIKey of [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is DYAXHWDCJXLBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N5O5/c1-47-31-24-27(25-32(48-2)33(31)49-3)34(46)44-19-15-36(26-44,28-10-5-4-6-11-28)14-18-42-16-9-17-43(21-20-42)35-41-29-12-7-8-13-30(29)45(35)22-23-50-37(38,39)40/h4-8,10-13,24-25H,9,14-23,26H2,1-3H3.

What are the key properties of [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 695.78 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).