About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide (PubChem CID 164609869) has the molecular formula C31H31F3N6O2
and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide |
|---|
| PubChem CID | 164609869 |
|---|
| Molecular Formula | C31H31F3N6O2 |
|---|
| Molecular Weight | 576.62 g/mol |
|---|
| Exact Mass | 576.25 |
|---|
| IUPAC Name | N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide |
|---|
| SMILES | CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnnc5ccccc45)c3)cc2C(F)(F)F)CC1 |
|---|
| InChI | InChI=1S/C31H31F3N6O2/c1-3-39-12-14-40(15-13-39)19-22-10-9-21(16-26(22)31(32,33)34)29(41)36-23-11-8-20(2)28(17-23)37-30(42)25-18-35-38-27-7-5-4-6-24(25)27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,36,41)(H,37,42) |
|---|
| InChIKey | DHIYIKWBVFNUEU-UHFFFAOYSA-N |
|---|
| XLogP | 5.60 |
|---|
| TPSA | 90.46 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 576.62 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-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 N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide (CID 164609869) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnnc5ccccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide?
The InChIKey is DHIYIKWBVFNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-3-39-12-14-40(15-13-39)19-22-10-9-21(16-26(22)31(32,33)34)29(41)36-23-11-8-20(2)28(17-23)37-30(42)25-18-35-38-27-7-5-4-6-24(25)27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]cinnoline-4-carboxamide is sourced from PubChem (CID 164609869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).