About 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301013) has the molecular formula C25H17Cl2F4N3O3
and a molecular weight of 554.33 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
Molecular Properties
| Compound Name | 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide |
|---|
| PubChem CID | 163301013 |
|---|
| Molecular Formula | C25H17Cl2F4N3O3 |
|---|
| Molecular Weight | 554.33 g/mol |
|---|
| Exact Mass | 553.06 |
|---|
| IUPAC Name | 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide |
|---|
| SMILES | Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(CF)nc12 |
|---|
| InChI | InChI=1S/C25H17Cl2F4N3O3/c1-12-6-7-18(32-23(36)14-8-16(26)22(35)17(27)9-14)20-21(12)33-19(10-28)34(24(20)37)11-13-4-2-3-5-15(13)25(29,30)31/h2-9,35H,10-11H2,1H3,(H,32,36) |
|---|
| InChIKey | KGHZRPARZADWRA-UHFFFAOYSA-N |
|---|
| XLogP | 6.51 |
|---|
| TPSA | 84.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 554.33 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide (CID 163301013) is 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(CF)nc12.
What is the InChIKey of 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is KGHZRPARZADWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F4N3O3/c1-12-6-7-18(32-23(36)14-8-16(26)22(35)17(27)9-14)20-21(12)33-19(10-28)34(24(20)37)11-13-4-2-3-5-15(13)25(29,30)31/h2-9,35H,10-11H2,1H3,(H,32,36).
What are the key properties of 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 554.33 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(fluoromethyl)-8-methyl-4-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).