3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide
C132H114Cl4F9N19O12 — CID 159986042
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide
SMILESCC(=O)NC1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc5cnc(Cl)cc5n(C)c4=O)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2ccccc2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2ccccc2)cc1-c1cc2cnc(N(C)C)cc2n(C)c1=O
InChIInChI=1S/C31H29ClF3N5O3.C29H26ClF3N4O3.C25H24N4O2.C24H17ClF3N3O2.C23H18ClN3O2/c1-17-4-5-23(14-25(17)26-12-20-16-36-28(32)15-27(20)39(3)30(26)43)38-29(42)19-10-21(31(33,34)35)13-24(11-19)40-8-6-22(7-9-40)37-18(2)41;1-16-3-4-20(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;1-16-10-11-19(27-24(30)17-8-6-5-7-9-17)13-20(16)21-12-18-15-26-23(28(2)3)14-22(18)29(4)25(21)31;1-13-6-7-17(30-22(32)14-4-3-5-16(8-14)24(26,27)28)10-18(13)19-9-15-12-29-21(25)11-20(15)31(2)23(19)33;1-14-8-9-17(26-22(28)15-6-4-3-5-7-15)11-18(14)19-10-16-13-25-21(24)12-20(16)27(2)23(19)29/h4-5,10-16,22H,6-9H2,1-3H3,(H,37,41)(H,38,42);3-4,9-15,22,38H,5-8H2,1-2H3,(H,35,39);5-15H,1-4H3,(H,27,30);3-12H,1-2H3,(H,30,32);3-13H,1-2H3,(H,26,28)
InChIKeyOGIQPWRENFFTKI-UHFFFAOYSA-N
MW2471.28 g/mol
LogP26.61
Rot. Bonds19
About 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide
3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide (PubChem CID 159986042) has the molecular formula C132H114Cl4F9N19O12 and a molecular weight of 2471.28 g/mol. Its IUPAC name is 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide.
Molecular Properties
| Compound Name | 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide |
|---|---|
| PubChem CID | 159986042 |
| Molecular Formula | C132H114Cl4F9N19O12 |
| Molecular Weight | 2471.28 g/mol |
| Exact Mass | 2467.75 |
| IUPAC Name | 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide |
| SMILES | CC(=O)NC1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc5cnc(Cl)cc5n(C)c4=O)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2ccccc2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2ccccc2)cc1-c1cc2cnc(N(C)C)cc2n(C)c1=O |
| InChI | InChI=1S/C31H29ClF3N5O3.C29H26ClF3N4O3.C25H24N4O2.C24H17ClF3N3O2.C23H18ClN3O2/c1-17-4-5-23(14-25(17)26-12-20-16-36-28(32)15-27(20)39(3)30(26)43)38-29(42)19-10-21(31(33,34)35)13-24(11-19)40-8-6-22(7-9-40)37-18(2)41;1-16-3-4-20(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;1-16-10-11-19(27-24(30)17-8-6-5-7-9-17)13-20(16)21-12-18-15-26-23(28(2)3)14-22(18)29(4)25(21)31;1-13-6-7-17(30-22(32)14-4-3-5-16(8-14)24(26,27)28)10-18(13)19-9-15-12-29-21(25)11-20(15)31(2)23(19)33;1-14-8-9-17(26-22(28)15-6-4-3-5-7-15)11-18(14)19-10-16-13-25-21(24)12-20(16)27(2)23(19)29/h4-5,10-16,22H,6-9H2,1-3H3,(H,37,41)(H,38,42);3-4,9-15,22,38H,5-8H2,1-2H3,(H,35,39);5-15H,1-4H3,(H,27,30);3-12H,1-2H3,(H,30,32);3-13H,1-2H3,(H,26,28) |
| InChIKey | OGIQPWRENFFTKI-UHFFFAOYSA-N |
| XLogP | 26.61 |
| TPSA | 379.00 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 176 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2471.28 |
| LogP ≤ 5 | 26.61 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide?
The IUPAC name of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide (CID 159986042) is 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide is CC(=O)NC1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc5cnc(Cl)cc5n(C)c4=O)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2ccccc2)cc1-c1cc2cnc(Cl)cc2n(C)c1=O.Cc1ccc(NC(=O)c2ccccc2)cc1-c1cc2cnc(N(C)C)cc2n(C)c1=O.
What is the InChIKey of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide?
The InChIKey is OGIQPWRENFFTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O3.C29H26ClF3N4O3.C25H24N4O2.C24H17ClF3N3O2.C23H18ClN3O2/c1-17-4-5-23(14-25(17)26-12-20-16-36-28(32)15-27(20)39(3)30(26)43)38-29(42)19-10-21(31(33,34)35)13-24(11-19)40-8-6-22(7-9-40)37-18(2)41;1-16-3-4-20(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;1-16-10-11-19(27-24(30)17-8-6-5-7-9-17)13-20(16)21-12-18-15-26-23(28(2)3)14-22(18)29(4)25(21)31;1-13-6-7-17(30-22(32)14-4-3-5-16(8-14)24(26,27)28)10-18(13)19-9-15-12-29-21(25)11-20(15)31(2)23(19)33;1-14-8-9-17(26-22(28)15-6-4-3-5-7-15)11-18(14)19-10-16-13-25-21(24)12-20(16)27(2)23(19)29/h4-5,10-16,22H,6-9H2,1-3H3,(H,37,41)(H,38,42);3-4,9-15,22,38H,5-8H2,1-2H3,(H,35,39);5-15H,1-4H3,(H,27,30);3-12H,1-2H3,(H,30,32);3-13H,1-2H3,(H,26,28).
What are the key properties of 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide?
3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide has a molecular weight of 2471.28 g/mol, XLogP of 26.61, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidopiperidin-1-yl)-N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide;N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]benzamide;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-(trifluoromethyl)benzamide;N-[3-[7-(dimethylamino)-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]benzamide is sourced from PubChem (CID 159986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159986042 — identifiers, structure, computed properties (public domain)
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