N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide
C42H33Cl2F3N6O4 — CID 175417454
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide
SMILESCC(=O)N(c1cccc(F)c1)c1cc(NC(=O)Cc2ccc(F)cc2Cl)ccn1.CC(=O)N(c1cccc(F)c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1
InChIInChI=1S/C21H16ClF2N3O2.C21H17ClFN3O2/c1-13(28)27(18-4-2-3-15(23)10-18)20-12-17(7-8-25-20)26-21(29)9-14-5-6-16(24)11-19(14)22;1-14(27)26(18-7-4-6-16(23)12-18)20-13-17(9-10-24-20)25-21(28)11-15-5-2-3-8-19(15)22/h2-8,10-12H,9H2,1H3,(H,25,26,29);2-10,12-13H,11H2,1H3,(H,24,25,28)
InChIKeyIQFRUKQBVOYDFF-UHFFFAOYSA-N
MW813.66 g/mol
LogP9.62
Rot. Bonds10
About N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide
N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide (PubChem CID 175417454) has the molecular formula C42H33Cl2F3N6O4 and a molecular weight of 813.66 g/mol. Its IUPAC name is N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide.
Molecular Properties
| Compound Name | N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide |
|---|---|
| PubChem CID | 175417454 |
| Molecular Formula | C42H33Cl2F3N6O4 |
| Molecular Weight | 813.66 g/mol |
| Exact Mass | 812.19 |
| IUPAC Name | N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide |
| SMILES | CC(=O)N(c1cccc(F)c1)c1cc(NC(=O)Cc2ccc(F)cc2Cl)ccn1.CC(=O)N(c1cccc(F)c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1 |
| InChI | InChI=1S/C21H16ClF2N3O2.C21H17ClFN3O2/c1-13(28)27(18-4-2-3-15(23)10-18)20-12-17(7-8-25-20)26-21(29)9-14-5-6-16(24)11-19(14)22;1-14(27)26(18-7-4-6-16(23)12-18)20-13-17(9-10-24-20)25-21(28)11-15-5-2-3-8-19(15)22/h2-8,10-12H,9H2,1H3,(H,25,26,29);2-10,12-13H,11H2,1H3,(H,24,25,28) |
| InChIKey | IQFRUKQBVOYDFF-UHFFFAOYSA-N |
| XLogP | 9.62 |
| TPSA | 124.60 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 813.66 |
| LogP ≤ 5 | 9.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide (CID 175417454) is N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide is CC(=O)N(c1cccc(F)c1)c1cc(NC(=O)Cc2ccc(F)cc2Cl)ccn1.CC(=O)N(c1cccc(F)c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1.
What is the InChIKey of N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is IQFRUKQBVOYDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2.C21H17ClFN3O2/c1-13(28)27(18-4-2-3-15(23)10-18)20-12-17(7-8-25-20)26-21(29)9-14-5-6-16(24)11-19(14)22;1-14(27)26(18-7-4-6-16(23)12-18)20-13-17(9-10-24-20)25-21(28)11-15-5-2-3-8-19(15)22/h2-8,10-12H,9H2,1H3,(H,25,26,29);2-10,12-13H,11H2,1H3,(H,24,25,28).
What are the key properties of N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 813.66 g/mol, XLogP of 9.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chloro-4-fluorophenyl)acetamide;N-[2-(N-acetyl-3-fluoroanilino)-4-pyridinyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 175417454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 175417454 — identifiers, structure, computed properties (public domain)
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