About (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
(E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 167099445) has the molecular formula C23H23ClF3N5O
and a molecular weight of 477.92 g/mol. Its IUPAC name is (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide |
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| PubChem CID | 167099445 |
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| Molecular Formula | C23H23ClF3N5O |
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| Molecular Weight | 477.92 g/mol |
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| Exact Mass | 477.15 |
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| IUPAC Name | (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide |
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| SMILES | CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)/C=C/c2cnc[nH]2)CC1 |
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| InChI | InChI=1S/C23H23ClF3N5O/c1-32(20-11-21(23(25,26)27)31-19-8-2-14(24)10-18(19)20)17-6-3-15(4-7-17)30-22(33)9-5-16-12-28-13-29-16/h2,5,8-13,15,17H,3-4,6-7H2,1H3,(H,28,29)(H,30,33)/b9-5+ |
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| InChIKey | ZGBJMSWHHBAVAB-WEVVVXLNSA-N |
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| XLogP | 5.21 |
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| TPSA | 73.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 477.92 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 167099445) is (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide is CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)/C=C/c2cnc[nH]2)CC1.
What is the InChIKey of (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is ZGBJMSWHHBAVAB-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c1-32(20-11-21(23(25,26)27)31-19-8-2-14(24)10-18(19)20)17-6-3-15(4-7-17)30-22(33)9-5-16-12-28-13-29-16/h2,5,8-13,15,17H,3-4,6-7H2,1H3,(H,28,29)(H,30,33)/b9-5+.
What are the key properties of (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
(E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 477.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 167099445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).