About N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide
N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 59212283) has the molecular formula C29H26ClF3N4O3
and a molecular weight of 571.00 g/mol. Its IUPAC name is N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide |
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| PubChem CID | 59212283 |
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| Molecular Formula | C29H26ClF3N4O3 |
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| Molecular Weight | 571.00 g/mol |
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| Exact Mass | 570.16 |
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| IUPAC Name | N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O |
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| InChI | InChI=1S/C29H26ClF3N4O3/c1-16-3-4-20(13-23(16)24-11-18-15-34-26(30)14-25(18)36(2)28(24)40)35-27(39)17-9-19(29(31,32)33)12-21(10-17)37-7-5-22(38)6-8-37/h3-4,9-15,22,38H,5-8H2,1-2H3,(H,35,39) |
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| InChIKey | XGUYIICYKIVKGQ-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 87.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.00 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 59212283) is N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.
What is the InChIKey of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is XGUYIICYKIVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O3/c1-16-3-4-20(13-23(16)24-11-18-15-34-26(30)14-25(18)36(2)28(24)40)35-27(39)17-9-19(29(31,32)33)12-21(10-17)37-7-5-22(38)6-8-37/h3-4,9-15,22,38H,5-8H2,1-2H3,(H,35,39).
What are the key properties of N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 571.00 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59212283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).