About 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide
4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 118393763) has the molecular formula C28H23F4N7O2
and a molecular weight of 565.53 g/mol. Its IUPAC name is 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide |
|---|
| PubChem CID | 118393763 |
|---|
| Molecular Formula | C28H23F4N7O2 |
|---|
| Molecular Weight | 565.53 g/mol |
|---|
| Exact Mass | 565.18 |
|---|
| IUPAC Name | 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide |
|---|
| SMILES | NC(=O)N1CCN(c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)CC1 |
|---|
| InChI | InChI=1S/C28H23F4N7O2/c29-22-15-21(28(30,31)32)19(25-34-7-4-8-35-25)14-20(22)26(40)37-23-13-18(38-9-11-39(12-10-38)27(33)41)16-36-24(23)17-5-2-1-3-6-17/h1-8,13-16H,9-12H2,(H2,33,41)(H,37,40) |
|---|
| InChIKey | NFWDOQSKAKERAA-UHFFFAOYSA-N |
|---|
| XLogP | 4.82 |
|---|
| TPSA | 117.34 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 565.53 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide 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 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide (CID 118393763) is 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide is NC(=O)N1CCN(c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)CC1.
What is the InChIKey of 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is NFWDOQSKAKERAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O2/c29-22-15-21(28(30,31)32)19(25-34-7-4-8-35-25)14-20(22)26(40)37-23-13-18(38-9-11-39(12-10-38)27(33)41)16-36-24(23)17-5-2-1-3-6-17/h1-8,13-16H,9-12H2,(H2,33,41)(H,37,40).
What are the key properties of 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide?
4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 118393763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).