About N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide (PubChem CID 10143980) has the molecular formula C29H28Cl2N4O3
and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide |
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| PubChem CID | 10143980 |
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| Molecular Formula | C29H28Cl2N4O3 |
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| Molecular Weight | 551.47 g/mol |
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| Exact Mass | 550.15 |
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| IUPAC Name | N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide |
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| SMILES | N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1 |
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| InChI | InChI=1S/C29H28Cl2N4O3/c30-24-13-25(31)15-26(14-24)33-28(37)18-35(29(38)19-34-10-9-27(36)17-34)11-8-20-4-6-22(7-5-20)23-3-1-2-21(12-23)16-32/h1-7,12-15,27,36H,8-11,17-19H2,(H,33,37)/t27-/m1/s1 |
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| InChIKey | BFVBGCXATBAVRX-HHHXNRCGSA-N |
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| XLogP | 4.61 |
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| TPSA | 96.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.47 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide (CID 10143980) is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide is N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1.
What is the InChIKey of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide?
The InChIKey is BFVBGCXATBAVRX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3/c30-24-13-25(31)15-26(14-24)33-28(37)18-35(29(38)19-34-10-9-27(36)17-34)11-8-20-4-6-22(7-5-20)23-3-1-2-21(12-23)16-32/h1-7,12-15,27,36H,8-11,17-19H2,(H,33,37)/t27-/m1/s1.
What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide?
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide has a molecular weight of 551.47 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 10143980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).