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

C39H48F3N5O7 — CID 18464565

About [3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 18464565) has the molecular formula C39H48F3N5O7 and a molecular weight of 755.84 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 18464565
• Molecular Formula: C39H48F3N5O7
• Molecular Weight: 755.84 g/mol
• Exact Mass: 755.35
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-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: COc1ccc(C2(CCN3CCCN(c4nc5ccccc5n4CCOC(F)(F)F)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
• InChI: InChI=1S/C39H48F3N5O7/c1-49-31-12-11-28(25-32(31)50-2)38(14-18-46(26-38)36(48)27-23-33(51-3)35(53-5)34(24-27)52-4)13-17-44-15-8-16-45(20-19-44)37-43-29-9-6-7-10-30(29)47(37)21-22-54-39(40,41)42/h6-7,9-12,23-25H,8,13-22,26H2,1-5H3
• InChIKey: FTLVGUAXVILZKU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 99.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.84
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 18464565) is [3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 COc1ccc(C2(CCN3CCCN(c4nc5ccccc5n4CCOC(F)(F)F)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-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 FTLVGUAXVILZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N5O7/c1-49-31-12-11-28(25-32(31)50-2)38(14-18-46(26-38)36(48)27-23-33(51-3)35(53-5)34(24-27)52-4)13-17-44-15-8-16-45(20-19-44)37-43-29-9-6-7-10-30(29)47(37)21-22-54-39(40,41)42/h6-7,9-12,23-25H,8,13-22,26H2,1-5H3.

What are the key properties of [3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 755.84 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-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 18464565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).