About [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-2-ylmethyl)benzimidazol-2-yl]methanone
[1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-2-ylmethyl)benzimidazol-2-yl]methanone (PubChem CID 18333564) has the molecular formula C37H36Cl2N4O3
and a molecular weight of 655.63 g/mol. Its IUPAC name is [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-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-(furan-2-ylmethyl)benzimidazol-2-yl]methanone |
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| PubChem CID | 18333564 |
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| Molecular Formula | C37H36Cl2N4O3 |
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| Molecular Weight | 655.63 g/mol |
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| Exact Mass | 654.22 |
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| IUPAC Name | [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-2-ylmethyl)benzimidazol-2-yl]methanone |
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| SMILES | O=C(c1nc2ccccc2n1Cc1ccco1)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1 |
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| InChI | InChI=1S/C37H36Cl2N4O3/c38-30-13-12-28(23-31(30)39)37(17-21-42(25-37)36(45)27-7-2-1-3-8-27)16-20-41-18-14-26(15-19-41)34(44)35-40-32-10-4-5-11-33(32)43(35)24-29-9-6-22-46-29/h1-13,22-23,26H,14-21,24-25H2 |
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| InChIKey | WQGCTJPDGVPHBN-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 71.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 655.63 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-2-ylmethyl)benzimidazol-2-yl]methanone with MolForge
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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-(furan-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-(furan-2-ylmethyl)benzimidazol-2-yl]methanone (CID 18333564) is [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-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-(furan-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-(furan-2-ylmethyl)benzimidazol-2-yl]methanone is O=C(c1nc2ccccc2n1Cc1ccco1)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-(furan-2-ylmethyl)benzimidazol-2-yl]methanone?
The InChIKey is WQGCTJPDGVPHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N4O3/c38-30-13-12-28(23-31(30)39)37(17-21-42(25-37)36(45)27-7-2-1-3-8-27)16-20-41-18-14-26(15-19-41)34(44)35-40-32-10-4-5-11-33(32)43(35)24-29-9-6-22-46-29/h1-13,22-23,26H,14-21,24-25H2.
What are the key properties of [1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-2-ylmethyl)benzimidazol-2-yl]methanone?
[1-[2-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(furan-2-ylmethyl)benzimidazol-2-yl]methanone has a molecular weight of 655.63 g/mol, XLogP of 7.75, 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-(furan-2-ylmethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 18333564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).