About N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide (PubChem CID 58829627) has the molecular formula C37H35F4N5O2
and a molecular weight of 657.71 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide.
Molecular Properties
| Compound Name | N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide |
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| PubChem CID | 58829627 |
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| Molecular Formula | C37H35F4N5O2 |
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| Molecular Weight | 657.71 g/mol |
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| Exact Mass | 657.27 |
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| IUPAC Name | N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-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)c2F)cc1-c1ccc2nc(Nc3ccc(OCCCN4CCCCC4)cc3)ncc2c1 |
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| InChI | InChI=1S/C37H35F4N5O2/c1-24-9-10-26(35(47)44-33-8-5-7-31(34(33)38)37(39,40)41)22-30(24)25-11-16-32-27(21-25)23-42-36(45-32)43-28-12-14-29(15-13-28)48-20-6-19-46-17-3-2-4-18-46/h5,7-16,21-23H,2-4,6,17-20H2,1H3,(H,44,47)(H,42,43,45) |
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| InChIKey | DIOYOQXDLXCJNU-UHFFFAOYSA-N |
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| XLogP | 9.01 |
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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 | 657.71 |
| LogP ≤ 5 | 9.01 |
| 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 N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
The IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide (CID 58829627) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2F)cc1-c1ccc2nc(Nc3ccc(OCCCN4CCCCC4)cc3)ncc2c1.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
The InChIKey is DIOYOQXDLXCJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F4N5O2/c1-24-9-10-26(35(47)44-33-8-5-7-31(34(33)38)37(39,40)41)22-30(24)25-11-16-32-27(21-25)23-42-36(45-32)43-28-12-14-29(15-13-28)48-20-6-19-46-17-3-2-4-18-46/h5,7-16,21-23H,2-4,6,17-20H2,1H3,(H,44,47)(H,42,43,45).
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide?
N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide has a molecular weight of 657.71 g/mol, XLogP of 9.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).