1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

C35H39ClN4O5 — CID 18333355

About 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone

1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 18333355) has the molecular formula C35H39ClN4O5 and a molecular weight of 631.17 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
• PubChem CID: 18333355
• Molecular Formula: C35H39ClN4O5
• Molecular Weight: 631.17 g/mol
• Exact Mass: 630.26
• IUPAC Name: 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
• InChI: InChI=1S/C35H39ClN4O5/c1-43-29-20-24(21-30(44-2)32(29)45-3)34(42)40-19-15-35(22-40,25-8-10-26(36)11-9-25)14-18-39-16-12-23(13-17-39)31(41)33-37-27-6-4-5-7-28(27)38-33/h4-11,20-21,23H,12-19,22H2,1-3H3,(H,37,38)
• InChIKey: QSUCUDPFGXHHNF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.17
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 18333355) is 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone.

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

The canonical SMILES for 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC.

What is the InChIKey of 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone?

The InChIKey is QSUCUDPFGXHHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O5/c1-43-29-20-24(21-30(44-2)32(29)45-3)34(42)40-19-15-35(22-40,25-8-10-26(36)11-9-25)14-18-39-16-12-23(13-17-39)31(41)33-37-27-6-4-5-7-28(27)38-33/h4-11,20-21,23H,12-19,22H2,1-3H3,(H,37,38).

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

1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 631.17 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 18333355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).