About 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide
3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 142230207) has the molecular formula C28H30ClF3N4O2
and a molecular weight of 547.02 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide |
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| PubChem CID | 142230207 |
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| Molecular Formula | C28H30ClF3N4O2 |
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| Molecular Weight | 547.02 g/mol |
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| Exact Mass | 546.20 |
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| IUPAC Name | 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide |
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| SMILES | CN(C)c1nc(C/C=C/C2CCC(CNC(=O)c3ccc(OC(F)(F)F)c(Cl)c3)CC2)nc2ccccc12 |
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| InChI | InChI=1S/C28H30ClF3N4O2/c1-36(2)26-21-7-3-4-8-23(21)34-25(35-26)9-5-6-18-10-12-19(13-11-18)17-33-27(37)20-14-15-24(22(29)16-20)38-28(30,31)32/h3-8,14-16,18-19H,9-13,17H2,1-2H3,(H,33,37)/b6-5+ |
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| InChIKey | URAIIMYAXNLHIP-AATRIKPKSA-N |
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| XLogP | 6.58 |
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| TPSA | 67.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.02 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide (CID 142230207) is 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide is CN(C)c1nc(C/C=C/C2CCC(CNC(=O)c3ccc(OC(F)(F)F)c(Cl)c3)CC2)nc2ccccc12.
What is the InChIKey of 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is URAIIMYAXNLHIP-AATRIKPKSA-N. The full InChI is InChI=1S/C28H30ClF3N4O2/c1-36(2)26-21-7-3-4-8-23(21)34-25(35-26)9-5-6-18-10-12-19(13-11-18)17-33-27(37)20-14-15-24(22(29)16-20)38-28(30,31)32/h3-8,14-16,18-19H,9-13,17H2,1-2H3,(H,33,37)/b6-5+.
What are the key properties of 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide?
3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 547.02 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(E)-3-[4-(dimethylamino)quinazolin-2-yl]prop-1-enyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 142230207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).