About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide (PubChem CID 155672630) has the molecular formula C35H33ClF3N5O4
and a molecular weight of 680.13 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide |
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| PubChem CID | 155672630 |
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| Molecular Formula | C35H33ClF3N5O4 |
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| Molecular Weight | 680.13 g/mol |
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| Exact Mass | 679.22 |
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| IUPAC Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide |
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| SMILES | Cc1cc(/C=C/C(=O)CCCCCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)ccn1 |
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| InChI | InChI=1S/C35H33ClF3N5O4/c1-23-20-24(15-18-40-23)7-11-27(45)6-4-2-3-5-17-42-33(46)32-22-29(16-19-41-32)48-28-12-8-25(9-13-28)43-34(47)44-26-10-14-31(36)30(21-26)35(37,38)39/h7-16,18-22H,2-6,17H2,1H3,(H,42,46)(H2,43,44,47)/b11-7+ |
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| InChIKey | CXVIBDOZDBOBQY-YRNVUSSQSA-N |
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| XLogP | 8.86 |
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| TPSA | 122.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.13 |
| LogP ≤ 5 | 8.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide (CID 155672630) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide is Cc1cc(/C=C/C(=O)CCCCCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide?
The InChIKey is CXVIBDOZDBOBQY-YRNVUSSQSA-N. The full InChI is InChI=1S/C35H33ClF3N5O4/c1-23-20-24(15-18-40-23)7-11-27(45)6-4-2-3-5-17-42-33(46)32-22-29(16-19-41-32)48-28-12-8-25(9-13-28)43-34(47)44-26-10-14-31(36)30(21-26)35(37,38)39/h7-16,18-22H,2-6,17H2,1H3,(H,42,46)(H2,43,44,47)/b11-7+.
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide has a molecular weight of 680.13 g/mol, XLogP of 8.86, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[(E)-9-(2-methyl-4-pyridinyl)-7-oxonon-8-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 155672630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).