[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone

C42H45Cl2N5O5 — CID 18333423

About [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (PubChem CID 18333423) has the molecular formula C42H45Cl2N5O5 and a molecular weight of 770.76 g/mol. Its IUPAC name is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.

Molecular Properties

• Compound Name: [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
• PubChem CID: 18333423
• Molecular Formula: C42H45Cl2N5O5
• Molecular Weight: 770.76 g/mol
• Exact Mass: 769.28
• IUPAC Name: [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
• SMILES: COc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
• InChI: InChI=1S/C42H45Cl2N5O5/c1-52-36-23-29(24-37(53-2)39(36)54-3)41(51)48-19-8-16-42(27-48,30-12-13-32(43)33(44)25-30)17-22-47-20-14-28(15-21-47)38(50)40-46-34-10-4-5-11-35(34)49(40)26-31-9-6-7-18-45-31/h4-7,9-13,18,23-25,28H,8,14-17,19-22,26-27H2,1-3H3
• InChIKey: DRFQKYLVKAXGDR-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 99.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.76
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?

The IUPAC name of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (CID 18333423) is [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.

What is the SMILES notation for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?

The canonical SMILES for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.

What is the InChIKey of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?

The InChIKey is DRFQKYLVKAXGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl2N5O5/c1-52-36-23-29(24-37(53-2)39(36)54-3)41(51)48-19-8-16-42(27-48,30-12-13-32(43)33(44)25-30)17-22-47-20-14-28(15-21-47)38(50)40-46-34-10-4-5-11-35(34)49(40)26-31-9-6-7-18-45-31/h4-7,9-13,18,23-25,28H,8,14-17,19-22,26-27H2,1-3H3.

What are the key properties of [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone?

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone has a molecular weight of 770.76 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 18333423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).