About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea (PubChem CID 57390857) has the molecular formula C29H28ClF3N6O2
and a molecular weight of 585.03 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea.
Molecular Properties
| Compound Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea |
|---|
| PubChem CID | 57390857 |
|---|
| Molecular Formula | C29H28ClF3N6O2 |
|---|
| Molecular Weight | 585.03 g/mol |
|---|
| Exact Mass | 584.19 |
|---|
| IUPAC Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea |
|---|
| SMILES | CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc3c2)CC1 |
|---|
| InChI | InChI=1S/C29H28ClF3N6O2/c1-39-12-10-18(11-13-39)16-41-22-7-8-23-26(15-22)34-17-35-27(23)36-19-2-4-20(5-3-19)37-28(40)38-21-6-9-25(30)24(14-21)29(31,32)33/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,34,35,36)(H2,37,38,40) |
|---|
| InChIKey | SZEDSAUOSMHXRV-UHFFFAOYSA-N |
|---|
| XLogP | 7.41 |
|---|
| TPSA | 91.41 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 585.03 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea 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 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea (CID 57390857) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea is CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc3c2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is SZEDSAUOSMHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O2/c1-39-12-10-18(11-13-39)16-41-22-7-8-23-26(15-22)34-17-35-27(23)36-19-2-4-20(5-3-19)37-28(40)38-21-6-9-25(30)24(14-21)29(31,32)33/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,34,35,36)(H2,37,38,40).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 585.03 g/mol, XLogP of 7.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 57390857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).