6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide
C40H45F5N4O4 — CID 123923415
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide
SMILESCc1cc(C(=O)NCCC(C)(C)CCC(C)(C)C(C)NC(=O)c2cnc(OCc3cccc(F)c3)cc2C(F)(F)F)cnc1OCc1cccc(F)c1
InChIInChI=1S/C40H45F5N4O4/c1-25-17-29(21-48-37(25)53-24-28-10-8-12-31(42)19-28)35(50)46-16-15-38(3,4)13-14-39(5,6)26(2)49-36(51)32-22-47-34(20-33(32)40(43,44)45)52-23-27-9-7-11-30(41)18-27/h7-12,17-22,26H,13-16,23-24H2,1-6H3,(H,46,50)(H,49,51)
InChIKeyXJQUFZGUNLDYDT-UHFFFAOYSA-N
MW740.81 g/mol
LogP9.01
Rot. Bonds16
About 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide
6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide (PubChem CID 123923415) has the molecular formula C40H45F5N4O4 and a molecular weight of 740.81 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide |
|---|---|
| PubChem CID | 123923415 |
| Molecular Formula | C40H45F5N4O4 |
| Molecular Weight | 740.81 g/mol |
| Exact Mass | 740.34 |
| IUPAC Name | 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide |
| SMILES | Cc1cc(C(=O)NCCC(C)(C)CCC(C)(C)C(C)NC(=O)c2cnc(OCc3cccc(F)c3)cc2C(F)(F)F)cnc1OCc1cccc(F)c1 |
| InChI | InChI=1S/C40H45F5N4O4/c1-25-17-29(21-48-37(25)53-24-28-10-8-12-31(42)19-28)35(50)46-16-15-38(3,4)13-14-39(5,6)26(2)49-36(51)32-22-47-34(20-33(32)40(43,44)45)52-23-27-9-7-11-30(41)18-27/h7-12,17-22,26H,13-16,23-24H2,1-6H3,(H,46,50)(H,49,51) |
| InChIKey | XJQUFZGUNLDYDT-UHFFFAOYSA-N |
| XLogP | 9.01 |
| TPSA | 102.44 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 740.81 |
| LogP ≤ 5 | 9.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide (CID 123923415) is 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide is Cc1cc(C(=O)NCCC(C)(C)CCC(C)(C)C(C)NC(=O)c2cnc(OCc3cccc(F)c3)cc2C(F)(F)F)cnc1OCc1cccc(F)c1.
What is the InChIKey of 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide?
The InChIKey is XJQUFZGUNLDYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F5N4O4/c1-25-17-29(21-48-37(25)53-24-28-10-8-12-31(42)19-28)35(50)46-16-15-38(3,4)13-14-39(5,6)26(2)49-36(51)32-22-47-34(20-33(32)40(43,44)45)52-23-27-9-7-11-30(41)18-27/h7-12,17-22,26H,13-16,23-24H2,1-6H3,(H,46,50)(H,49,51).
What are the key properties of 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide?
6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide has a molecular weight of 740.81 g/mol, XLogP of 9.01, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methoxy]-N-[7-[[6-[(3-fluorophenyl)methoxy]-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-3,3,6,6-tetramethyloctyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 123923415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123923415 — identifiers, structure, computed properties (public domain)
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