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

C36H43F3N6O5 — CID 18464777

About [3-pyridin-3-yl-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-pyridin-3-yl-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 18464777) has the molecular formula C36H43F3N6O5 and a molecular weight of 696.77 g/mol. Its IUPAC name is [3-pyridin-3-yl-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-pyridin-3-yl-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: 18464777
• Molecular Formula: C36H43F3N6O5
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.32
• IUPAC Name: [3-pyridin-3-yl-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)(c3cccnc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C36H43F3N6O5/c1-47-30-22-26(23-31(48-2)32(30)49-3)33(46)44-17-12-35(25-44,27-8-6-13-40-24-27)11-16-42-14-7-15-43(19-18-42)34-41-28-9-4-5-10-29(28)45(34)20-21-50-36(37,38)39/h4-6,8-10,13,22-24H,7,11-12,14-21,25H2,1-3H3
• InChIKey: JOIYPEIAZKCLHL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 94.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-pyridin-3-yl-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-pyridin-3-yl-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 18464777) is [3-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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)(c3cccnc3)C2)cc(OC)c1OC.

What is the InChIKey of [3-pyridin-3-yl-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 JOIYPEIAZKCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N6O5/c1-47-30-22-26(23-31(48-2)32(30)49-3)33(46)44-17-12-35(25-44,27-8-6-13-40-24-27)11-16-42-14-7-15-43(19-18-42)34-41-28-9-4-5-10-29(28)45(34)20-21-50-36(37,38)39/h4-6,8-10,13,22-24H,7,11-12,14-21,25H2,1-3H3.

What are the key properties of [3-pyridin-3-yl-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-pyridin-3-yl-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 696.77 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-pyridin-3-yl-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 18464777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).