About N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide (PubChem CID 10281308) has the molecular formula C30H30Cl2N4O3
and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide.
Molecular Properties
| Compound Name | N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide |
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| PubChem CID | 10281308 |
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| Molecular Formula | C30H30Cl2N4O3 |
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| Molecular Weight | 565.50 g/mol |
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| Exact Mass | 564.17 |
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| IUPAC Name | N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide |
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| SMILES | N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@H](O)C3)cc2)c1 |
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| InChI | InChI=1S/C30H30Cl2N4O3/c31-25-15-26(32)17-27(16-25)34-29(38)20-36(30(39)10-12-35-11-9-28(37)19-35)13-8-21-4-6-23(7-5-21)24-3-1-2-22(14-24)18-33/h1-7,14-17,28,37H,8-13,19-20H2,(H,34,38)/t28-/m0/s1 |
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| InChIKey | BUGRTZMNHWAJRY-NDEPHWFRSA-N |
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| XLogP | 5.00 |
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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 | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.50 |
| LogP ≤ 5 | 5.00 |
| 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]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide (CID 10281308) is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide is N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[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]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
The InChIKey is BUGRTZMNHWAJRY-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3/c31-25-15-26(32)17-27(16-25)34-29(38)20-36(30(39)10-12-35-11-9-28(37)19-35)13-8-21-4-6-23(7-5-21)24-3-1-2-22(14-24)18-33/h1-7,14-17,28,37H,8-13,19-20H2,(H,34,38)/t28-/m0/s1.
What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide has a molecular weight of 565.50 g/mol, XLogP of 5.00, 10 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]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide is sourced from PubChem (CID 10281308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).