About (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide
(E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide (PubChem CID 166105466) has the molecular formula C23H23F7N4O
and a molecular weight of 504.45 g/mol. Its IUPAC name is (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide.
Molecular Properties
| Compound Name | (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide |
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| PubChem CID | 166105466 |
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| Molecular Formula | C23H23F7N4O |
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| Molecular Weight | 504.45 g/mol |
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| Exact Mass | 504.18 |
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| IUPAC Name | (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide |
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| SMILES | C=CN(/C=C(\C)c1cccnc1F)/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.NC=O |
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| InChI | InChI=1S/C22H20F7N3.CH3NO/c1-5-32(12-14(4)18-7-6-8-30-20(18)23)31-19(13(2)3)15-9-16(21(24,25)26)11-17(10-15)22(27,28)29;2-1-3/h5-13H,1H2,2-4H3;1H,(H2,2,3)/b14-12+,31-19+; |
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| InChIKey | KIDUEGYPRPBGLA-MFBYXOKQSA-N |
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| XLogP | 6.23 |
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| TPSA | 71.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.45 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide?
The IUPAC name of (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide (CID 166105466) is (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide.
What is the SMILES notation for (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide?
The canonical SMILES for (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide is C=CN(/C=C(\C)c1cccnc1F)/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.NC=O.
What is the InChIKey of (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide?
The InChIKey is KIDUEGYPRPBGLA-MFBYXOKQSA-N. The full InChI is InChI=1S/C22H20F7N3.CH3NO/c1-5-32(12-14(4)18-7-6-8-30-20(18)23)31-19(13(2)3)15-9-16(21(24,25)26)11-17(10-15)22(27,28)29;2-1-3/h5-13H,1H2,2-4H3;1H,(H2,2,3)/b14-12+,31-19+;.
What are the key properties of (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide?
(E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide has a molecular weight of 504.45 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropylidene]amino]-N-ethenyl-2-(2-fluoro-3-pyridinyl)prop-1-en-1-amine;formamide is sourced from PubChem (CID 166105466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).