About N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide
N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide (PubChem CID 10279545) has the molecular formula C26H26Cl2FN3O3
and a molecular weight of 518.42 g/mol. Its IUPAC name is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide.
Molecular Properties
| Compound Name | N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide |
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| PubChem CID | 10279545 |
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| Molecular Formula | C26H26Cl2FN3O3 |
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| Molecular Weight | 518.42 g/mol |
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| Exact Mass | 517.13 |
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| IUPAC Name | N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide |
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| SMILES | CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccccc2F)cc1 |
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| InChI | InChI=1S/C26H26Cl2FN3O3/c1-16(2)32(15-24(33)18-9-12-21(27)22(28)13-18)26(35)31-19-10-7-17(8-11-19)14-30-25(34)20-5-3-4-6-23(20)29/h3-13,16,24,33H,14-15H2,1-2H3,(H,30,34)(H,31,35)/t24-/m1/s1 |
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| InChIKey | LXENEXUMSSCEML-XMMPIXPASA-N |
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| XLogP | 6.04 |
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| TPSA | 81.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.42 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide (CID 10279545) is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide?
The InChIKey is LXENEXUMSSCEML-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3/c1-16(2)32(15-24(33)18-9-12-21(27)22(28)13-18)26(35)31-19-10-7-17(8-11-19)14-30-25(34)20-5-3-4-6-23(20)29/h3-13,16,24,33H,14-15H2,1-2H3,(H,30,34)(H,31,35)/t24-/m1/s1.
What are the key properties of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide?
N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide has a molecular weight of 518.42 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 10279545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).