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

C38H37Cl2N5O2 — CID 18333538

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

[1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (PubChem CID 18333538) has the molecular formula C38H37Cl2N5O2 and a molecular weight of 666.65 g/mol. Its IUPAC name is [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.

Molecular Properties

• Compound Name: [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
• PubChem CID: 18333538
• Molecular Formula: C38H37Cl2N5O2
• Molecular Weight: 666.65 g/mol
• Exact Mass: 665.23
• IUPAC Name: [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
• SMILES: O=C(c1nc2ccccc2n1Cc1ccccn1)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1
• InChI: InChI=1S/C38H37Cl2N5O2/c39-31-14-13-29(24-32(31)40)38(18-23-44(26-38)37(47)28-8-2-1-3-9-28)17-22-43-20-15-27(16-21-43)35(46)36-42-33-11-4-5-12-34(33)45(36)25-30-10-6-7-19-41-30/h1-14,19,24,27H,15-18,20-23,25-26H2
• InChIKey: KXVIMBCKZGEAOX-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone (CID 18333538) is [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone.

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

The canonical SMILES for [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is O=C(c1nc2ccccc2n1Cc1ccccn1)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1.

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

The InChIKey is KXVIMBCKZGEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O2/c39-31-14-13-29(24-32(31)40)38(18-23-44(26-38)37(47)28-8-2-1-3-9-28)17-22-43-20-15-27(16-21-43)35(46)36-42-33-11-4-5-12-34(33)45(36)25-30-10-6-7-19-41-30/h1-14,19,24,27H,15-18,20-23,25-26H2.

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

[1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone has a molecular weight of 666.65 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 18333538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).