About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide (PubChem CID 44565730) has the molecular formula C30H25ClF3N5O4
and a molecular weight of 612.01 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide |
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| PubChem CID | 44565730 |
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| Molecular Formula | C30H25ClF3N5O4 |
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| Molecular Weight | 612.01 g/mol |
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| Exact Mass | 611.15 |
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| IUPAC Name | 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide |
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| SMILES | O=C(Nc1ccc(Oc2ccnc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C30H25ClF3N5O4/c31-26-10-5-21(17-25(26)30(32,33)34)38-29(41)37-20-3-8-23(9-4-20)43-24-11-12-35-27(18-24)28(40)36-19-1-6-22(7-2-19)39-13-15-42-16-14-39/h1-12,17-18H,13-16H2,(H,36,40)(H2,37,38,41) |
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| InChIKey | PWSMWNUMZALGIA-UHFFFAOYSA-N |
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| XLogP | 7.28 |
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| TPSA | 104.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.01 |
| LogP ≤ 5 | 7.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide (CID 44565730) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
The InChIKey is PWSMWNUMZALGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5O4/c31-26-10-5-21(17-25(26)30(32,33)34)38-29(41)37-20-3-8-23(9-4-20)43-24-11-12-35-27(18-24)28(40)36-19-1-6-22(7-2-19)39-13-15-42-16-14-39/h1-12,17-18H,13-16H2,(H,36,40)(H2,37,38,41).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide has a molecular weight of 612.01 g/mol, XLogP of 7.28, 7 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-(4-morpholin-4-ylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 44565730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).