About 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide
4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide (PubChem CID 58170320) has the molecular formula C33H28F3N5O3
and a molecular weight of 599.61 g/mol. Its IUPAC name is 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide.
Molecular Properties
| Compound Name | 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide |
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| PubChem CID | 58170320 |
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| Molecular Formula | C33H28F3N5O3 |
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| Molecular Weight | 599.61 g/mol |
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| Exact Mass | 599.21 |
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| IUPAC Name | 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide |
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| SMILES | COc1cc(C)ccc1CNc1ncnc2c(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cccc12 |
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| InChI | InChI=1S/C33H28F3N5O3/c1-19-10-12-22(28(14-19)44-3)17-37-30-25-8-5-9-26(29(25)38-18-39-30)32(43)41-27-16-24(13-11-20(27)2)40-31(42)21-6-4-7-23(15-21)33(34,35)36/h4-16,18H,17H2,1-3H3,(H,40,42)(H,41,43)(H,37,38,39) |
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| InChIKey | VYIRKTPHLXYNTE-UHFFFAOYSA-N |
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| XLogP | 7.39 |
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| TPSA | 105.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.61 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide (CID 58170320) is 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide is COc1cc(C)ccc1CNc1ncnc2c(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cccc12.
What is the InChIKey of 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide?
The InChIKey is VYIRKTPHLXYNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O3/c1-19-10-12-22(28(14-19)44-3)17-37-30-25-8-5-9-26(29(25)38-18-39-30)32(43)41-27-16-24(13-11-20(27)2)40-31(42)21-6-4-7-23(15-21)33(34,35)36/h4-16,18H,17H2,1-3H3,(H,40,42)(H,41,43)(H,37,38,39).
What are the key properties of 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide?
4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide has a molecular weight of 599.61 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-methylphenyl)methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 58170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).