[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C43H49FN4O7 — CID 10169344

About [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 10169344) has the molecular formula C43H49FN4O7 and a molecular weight of 752.88 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 10169344
• Molecular Formula: C43H49FN4O7
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.36
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1ccc(C2(CCN3CCC(O)(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
• InChI: InChI=1S/C43H49FN4O7/c1-51-35-15-12-31(26-36(35)52-2)42(17-23-47(28-42)40(49)30-24-37(53-3)39(55-5)38(25-30)54-4)16-20-46-21-18-43(50,19-22-46)41-45-33-8-6-7-9-34(33)48(41)27-29-10-13-32(44)14-11-29/h6-15,24-26,50H,16-23,27-28H2,1-5H3
• InChIKey: FHQIZZULOZUTPI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 10169344) is [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-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-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(C2(CCN3CCC(O)(c4nc5ccccc5n4Cc4ccc(F)cc4)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-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is FHQIZZULOZUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN4O7/c1-51-35-15-12-31(26-36(35)52-2)42(17-23-47(28-42)40(49)30-24-37(53-3)39(55-5)38(25-30)54-4)16-20-46-21-18-43(50,19-22-46)41-45-33-8-6-7-9-34(33)48(41)27-29-10-13-32(44)14-11-29/h6-15,24-26,50H,16-23,27-28H2,1-5H3.

What are the key properties of [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 752.88 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 10169344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).