About 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 15603841) has the molecular formula C42H37FN4O3
and a molecular weight of 664.78 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.
Molecular Properties
| Compound Name | 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide |
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| PubChem CID | 15603841 |
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| Molecular Formula | C42H37FN4O3 |
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| Molecular Weight | 664.78 g/mol |
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| Exact Mass | 664.28 |
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| IUPAC Name | 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide |
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| SMILES | CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1 |
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| InChI | InChI=1S/C42H37FN4O3/c1-42(2,3)32-19-15-28(16-20-32)34-11-7-8-12-35(34)40(49)46-37-24-18-30-25-31(17-23-36(30)45-37)39(48)47-38(29-9-5-4-6-10-29)41(50)44-26-27-13-21-33(43)22-14-27/h4-25,38H,26H2,1-3H3,(H,44,50)(H,47,48)(H,45,46,49)/t38-/m0/s1 |
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| InChIKey | PKHKBSZSOWOOPU-LHEWISCISA-N |
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| XLogP | 8.38 |
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| TPSA | 100.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 664.78 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 15603841) is 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The InChIKey is PKHKBSZSOWOOPU-LHEWISCISA-N. The full InChI is InChI=1S/C42H37FN4O3/c1-42(2,3)32-19-15-28(16-20-32)34-11-7-8-12-35(34)40(49)46-37-24-18-30-25-31(17-23-36(30)45-37)39(48)47-38(29-9-5-4-6-10-29)41(50)44-26-27-13-21-33(43)22-14-27/h4-25,38H,26H2,1-3H3,(H,44,50)(H,47,48)(H,45,46,49)/t38-/m0/s1.
What are the key properties of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 664.78 g/mol, XLogP of 8.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 15603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).