About N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 58525163) has the molecular formula C32H23F3N4O2S
and a molecular weight of 584.62 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 58525163 |
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| Molecular Formula | C32H23F3N4O2S |
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| Molecular Weight | 584.62 g/mol |
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| Exact Mass | 584.15 |
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| IUPAC Name | N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide |
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| SMILES | NCCNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccsc6)cc5c43)cc2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C32H23F3N4O2S/c33-32(34,35)27-16-24(7-8-25(27)19-1-3-20(4-2-19)31(41)37-13-12-36)39-29(40)10-6-22-17-38-28-9-5-21(15-26(28)30(22)39)23-11-14-42-18-23/h1-11,14-18H,12-13,36H2,(H,37,41) |
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| InChIKey | UBQATTKFAKTKND-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 90.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.62 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide (CID 58525163) is N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide is NCCNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccsc6)cc5c43)cc2C(F)(F)F)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UBQATTKFAKTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O2S/c33-32(34,35)27-16-24(7-8-25(27)19-1-3-20(4-2-19)31(41)37-13-12-36)39-29(40)10-6-22-17-38-28-9-5-21(15-26(28)30(22)39)23-11-14-42-18-23/h1-11,14-18H,12-13,36H2,(H,37,41).
What are the key properties of N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide?
N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58525163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).