About benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline
benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline (PubChem CID 162146472) has the molecular formula C42H35F3N6O2
and a molecular weight of 712.78 g/mol. Its IUPAC name is benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline.
Molecular Properties
| Compound Name | benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline |
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| PubChem CID | 162146472 |
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| Molecular Formula | C42H35F3N6O2 |
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| Molecular Weight | 712.78 g/mol |
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| Exact Mass | 712.28 |
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| IUPAC Name | benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline |
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| SMILES | FC(F)(F)c1[nH]ncc1-c1ccc2ncnc(N3CCN(c4ccc5c(c4)OCO5)CC3)c2c1.c1ccc(C(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C23H19F3N6O2.C19H16/c24-23(25,26)21-17(11-29-30-21)14-1-3-18-16(9-14)22(28-12-27-18)32-7-5-31(6-8-32)15-2-4-19-20(10-15)34-13-33-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,9-12H,5-8,13H2,(H,29,30);1-15,19H |
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| InChIKey | ZKPUUSPYJRCUHJ-UHFFFAOYSA-N |
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| XLogP | 8.96 |
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| TPSA | 79.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.78 |
| LogP ≤ 5 | 8.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline?
The IUPAC name of benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline (CID 162146472) is benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline.
What is the SMILES notation for benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline?
The canonical SMILES for benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline is FC(F)(F)c1[nH]ncc1-c1ccc2ncnc(N3CCN(c4ccc5c(c4)OCO5)CC3)c2c1.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline?
The InChIKey is ZKPUUSPYJRCUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2.C19H16/c24-23(25,26)21-17(11-29-30-21)14-1-3-18-16(9-14)22(28-12-27-18)32-7-5-31(6-8-32)15-2-4-19-20(10-15)34-13-33-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,9-12H,5-8,13H2,(H,29,30);1-15,19H.
What are the key properties of benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline?
benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline has a molecular weight of 712.78 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene;4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinazoline is sourced from PubChem (CID 162146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).