About 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol
4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol (PubChem CID 118916098) has the molecular formula C33H28Cl2F3N3O2
and a molecular weight of 626.51 g/mol. Its IUPAC name is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol.
Molecular Properties
| Compound Name | 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol |
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| PubChem CID | 118916098 |
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| Molecular Formula | C33H28Cl2F3N3O2 |
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| Molecular Weight | 626.51 g/mol |
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| Exact Mass | 625.15 |
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| IUPAC Name | 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol |
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| SMILES | OCCCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1 |
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| InChI | InChI=1S/C33H28Cl2F3N3O2/c34-26-11-6-22(7-12-26)30(23-8-13-27(35)14-9-23)24-10-15-29-28(19-24)31(41-32(40-29)43-17-2-1-16-42)39-20-21-4-3-5-25(18-21)33(36,37)38/h3-15,18-19,30,42H,1-2,16-17,20H2,(H,39,40,41) |
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| InChIKey | PKABREPKFFHQMY-UHFFFAOYSA-N |
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| XLogP | 8.90 |
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| TPSA | 67.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.51 |
| LogP ≤ 5 | 8.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?
The IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol (CID 118916098) is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol.
What is the SMILES notation for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?
The canonical SMILES for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol is OCCCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?
The InChIKey is PKABREPKFFHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F3N3O2/c34-26-11-6-22(7-12-26)30(23-8-13-27(35)14-9-23)24-10-15-29-28(19-24)31(41-32(40-29)43-17-2-1-16-42)39-20-21-4-3-5-25(18-21)33(36,37)38/h3-15,18-19,30,42H,1-2,16-17,20H2,(H,39,40,41).
What are the key properties of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?
4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol has a molecular weight of 626.51 g/mol, XLogP of 8.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol is sourced from PubChem (CID 118916098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).