2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C152H131ClF10N14O7 — CID 162138200

About 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 162138200) has the molecular formula C152H131ClF10N14O7 and a molecular weight of 2491.24 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
• PubChem CID: 162138200
• Molecular Formula: C152H131ClF10N14O7
• Molecular Weight: 2491.24 g/mol
• Exact Mass: 2488.99
• IUPAC Name: 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
• SMILES: CC(C)(C)C#Cc1cc(F)c(C(=O)Nc2cnc3ccccc3c2)c(F)c1.CC(C)(C)C#Cc1ccc(C(=O)Nc2cnc3ccccc3c2)c(Cl)c1.CC(C)(C)C#Cc1ccc(C(=O)Nc2cnc3ccccc3c2)c(F)c1.Cc1cc(/C=C/C(C)(C)C)ccc1C(=O)Nc1cnc2ccccc2c1.Cc1cc(/C=C/C(F)(F)F)cc(F)c1C(=O)Nc1cnc2ccccc2c1.Cc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2ccccc2c1.Cc1cc(C#CC(C)(C)C)ccc1C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C23H24N2O.C23H22N2O.C22H19ClN2O.C22H18F2N2O.C22H19FN2O.C20H14F4N2O.C20H15F3N2O/c2*1-16-13-17(11-12-23(2,3)4)9-10-20(16)22(26)25-19-14-18-7-5-6-8-21(18)24-15-19;1-22(2,3)11-10-15-8-9-18(19(23)12-15)21(26)25-17-13-16-6-4-5-7-20(16)24-14-17;1-22(2,3)9-8-14-10-17(23)20(18(24)11-14)21(27)26-16-12-15-6-4-5-7-19(15)25-13-16;1-22(2,3)11-10-15-8-9-18(19(23)12-15)21(26)25-17-13-16-6-4-5-7-20(16)24-14-17;1-12-8-13(6-7-20(22,23)24)9-16(21)18(12)19(27)26-15-10-14-4-2-3-5-17(14)25-11-15;1-13-10-14(8-9-20(21,22)23)6-7-17(13)19(26)25-16-11-15-4-2-3-5-18(15)24-12-16/h5-15H,1-4H3,(H,25,26);5-10,13-15H,1-4H3,(H,25,26);4-9,12-14H,1-3H3,(H,25,26);4-7,10-13H,1-3H3,(H,26,27);4-9,12-14H,1-3H3,(H,25,26);2-11H,1H3,(H,26,27);2-12H,1H3,(H,25,26)/b12-11+;;;;;7-6+;9-8+
• InChIKey: ZJOLJRPGNVDWGX-QLMWGRCKSA-N
• XLogP: 37.65
• TPSA: 293.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.24
LogP ≤ 5	37.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?

The IUPAC name of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 162138200) is 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

What is the SMILES notation for 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?

The canonical SMILES for 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is CC(C)(C)C#Cc1cc(F)c(C(=O)Nc2cnc3ccccc3c2)c(F)c1.CC(C)(C)C#Cc1ccc(C(=O)Nc2cnc3ccccc3c2)c(Cl)c1.CC(C)(C)C#Cc1ccc(C(=O)Nc2cnc3ccccc3c2)c(F)c1.Cc1cc(/C=C/C(C)(C)C)ccc1C(=O)Nc1cnc2ccccc2c1.Cc1cc(/C=C/C(F)(F)F)cc(F)c1C(=O)Nc1cnc2ccccc2c1.Cc1cc(/C=C/C(F)(F)F)ccc1C(=O)Nc1cnc2ccccc2c1.Cc1cc(C#CC(C)(C)C)ccc1C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?

The InChIKey is ZJOLJRPGNVDWGX-QLMWGRCKSA-N. The full InChI is InChI=1S/C23H24N2O.C23H22N2O.C22H19ClN2O.C22H18F2N2O.C22H19FN2O.C20H14F4N2O.C20H15F3N2O/c2*1-16-13-17(11-12-23(2,3)4)9-10-20(16)22(26)25-19-14-18-7-5-6-8-21(18)24-15-19;1-22(2,3)11-10-15-8-9-18(19(23)12-15)21(26)25-17-13-16-6-4-5-7-20(16)24-14-17;1-22(2,3)9-8-14-10-17(23)20(18(24)11-14)21(27)26-16-12-15-6-4-5-7-19(15)25-13-16;1-22(2,3)11-10-15-8-9-18(19(23)12-15)21(26)25-17-13-16-6-4-5-7-20(16)24-14-17;1-12-8-13(6-7-20(22,23)24)9-16(21)18(12)19(27)26-15-10-14-4-2-3-5-17(14)25-11-15;1-13-10-14(8-9-20(21,22)23)6-7-17(13)19(26)25-16-11-15-4-2-3-5-18(15)24-12-16/h5-15H,1-4H3,(H,25,26);5-10,13-15H,1-4H3,(H,25,26);4-9,12-14H,1-3H3,(H,25,26);4-7,10-13H,1-3H3,(H,26,27);4-9,12-14H,1-3H3,(H,25,26);2-11H,1H3,(H,26,27);2-12H,1H3,(H,25,26)/b12-11+;;;;;7-6+;9-8+.

What are the key properties of 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?

2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 2491.24 g/mol, XLogP of 37.65, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3,3-dimethylbut-1-ynyl)-N-quinolin-3-ylbenzamide;4-[(E)-3,3-dimethylbut-1-enyl]-2-methyl-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2,6-difluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-quinolin-3-ylbenzamide;4-(3,3-dimethylbut-1-ynyl)-2-methyl-N-quinolin-3-ylbenzamide;2-fluoro-6-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide;2-methyl-N-quinolin-3-yl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 162138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).