About N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide
N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide (PubChem CID 167131568) has the molecular formula C30H24ClF3N4O3
and a molecular weight of 580.99 g/mol. Its IUPAC name is N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide |
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| PubChem CID | 167131568 |
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| Molecular Formula | C30H24ClF3N4O3 |
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| Molecular Weight | 580.99 g/mol |
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| Exact Mass | 580.15 |
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| IUPAC Name | N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)c(Cl)c2)c1 |
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| InChI | InChI=1S/C30H24ClF3N4O3/c1-3-29(40)36-22-5-4-6-24(15-22)38(19-39)26-13-14-35-17-27(26)37(2)23-11-12-28(25(31)16-23)41-18-20-7-9-21(10-8-20)30(32,33)34/h3-17,19H,1,18H2,2H3,(H,36,40) |
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| InChIKey | ZJCMYLXMJLQRHG-UHFFFAOYSA-N |
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| XLogP | 7.52 |
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| TPSA | 74.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.99 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide (CID 167131568) is N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)c(Cl)c2)c1.
What is the InChIKey of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
The InChIKey is ZJCMYLXMJLQRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O3/c1-3-29(40)36-22-5-4-6-24(15-22)38(19-39)26-13-14-35-17-27(26)37(2)23-11-12-28(25(31)16-23)41-18-20-7-9-21(10-8-20)30(32,33)34/h3-17,19H,1,18H2,2H3,(H,36,40).
What are the key properties of N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide?
N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide has a molecular weight of 580.99 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[3-chloro-N-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]anilino]-4-pyridinyl]-formylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 167131568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).