About 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide (PubChem CID 58829524) has the molecular formula C38H38F3N5O2
and a molecular weight of 653.75 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide.
Molecular Properties
| Compound Name | 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide |
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| PubChem CID | 58829524 |
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| Molecular Formula | C38H38F3N5O2 |
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| Molecular Weight | 653.75 g/mol |
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| Exact Mass | 653.30 |
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| IUPAC Name | 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccc(OCCCN4CCCCC4)cc3)ncc2c1 |
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| InChI | InChI=1S/C38H38F3N5O2/c1-25-10-11-28(36(47)44-34-9-6-8-33(26(34)2)38(39,40)41)23-32(25)27-12-17-35-29(22-27)24-42-37(45-35)43-30-13-15-31(16-14-30)48-21-7-20-46-18-4-3-5-19-46/h6,8-17,22-24H,3-5,7,18-21H2,1-2H3,(H,44,47)(H,42,43,45) |
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| InChIKey | GVYDRBBKHHHHDI-UHFFFAOYSA-N |
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| XLogP | 9.18 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.75 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide (CID 58829524) is 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccc(OCCCN4CCCCC4)cc3)ncc2c1.
What is the InChIKey of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
The InChIKey is GVYDRBBKHHHHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N5O2/c1-25-10-11-28(36(47)44-34-9-6-8-33(26(34)2)38(39,40)41)23-32(25)27-12-17-35-29(22-27)24-42-37(45-35)43-30-13-15-31(16-14-30)48-21-7-20-46-18-4-3-5-19-46/h6,8-17,22-24H,3-5,7,18-21H2,1-2H3,(H,44,47)(H,42,43,45).
What are the key properties of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide has a molecular weight of 653.75 g/mol, XLogP of 9.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).