6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde

C106H96Cl9F3N22O3 — CID 158028798

About 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde

6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde (PubChem CID 158028798) has the molecular formula C106H96Cl9F3N22O3 and a molecular weight of 2102.16 g/mol. Its IUPAC name is 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde
• PubChem CID: 158028798
• Molecular Formula: C106H96Cl9F3N22O3
• Molecular Weight: 2102.16 g/mol
• Exact Mass: 2096.52
• IUPAC Name: 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde
• SMILES: CC.CCN1CCC(n2cc(C(Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccc(Cl)cc3)nn2)CC1.CN1CCC(n2cc(C=O)nn2)CC1.Cc1ccc(Cl)cc1.N#Cc1cnc2c(Cl)cc(CC(c3ccc(Cl)cc3)c3cn(C4CCN(C(=O)OCc5ccccc5)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.N#Cc1cnc2c(Cl)cc(N)cc2c1Nc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C39H31Cl3FN7O2.C33H29Cl3FN7.C16H9Cl2FN4.C9H14N4O.C7H7Cl.C2H6/c40-28-8-6-26(7-9-28)31(36-22-50(48-47-36)30-12-14-49(15-13-30)39(51)52-23-24-4-2-1-3-5-24)16-25-17-32-37(46-29-10-11-35(43)33(41)19-29)27(20-44)21-45-38(32)34(42)18-25;1-2-43-11-9-25(10-12-43)44-19-31(41-42-44)26(21-3-5-23(34)6-4-21)13-20-14-27-32(40-24-7-8-30(37)28(35)16-24)22(17-38)18-39-33(27)29(36)15-20;17-12-2-1-10(5-14(12)19)23-15-8(6-20)7-22-16-11(15)3-9(21)4-13(16)18;1-12-4-2-9(3-5-12)13-6-8(7-14)10-11-13;1-6-2-4-7(8)5-3-6;1-2/h1-11,17-19,21-22,30-31H,12-16,23H2,(H,45,46);3-8,14-16,18-19,25-26H,2,9-13H2,1H3,(H,39,40);1-5,7H,21H2,(H,22,23);6-7,9H,2-5H2,1H3;2-5H,1H3;1-2H3
• InChIKey: FGXWTGVIKXQIMH-UHFFFAOYSA-N
• XLogP: 27.37
• TPSA: 317.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.16
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde?

The IUPAC name of 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde (CID 158028798) is 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde.

What is the SMILES notation for 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde?

The canonical SMILES for 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde is CC.CCN1CCC(n2cc(C(Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccc(Cl)cc3)nn2)CC1.CN1CCC(n2cc(C=O)nn2)CC1.Cc1ccc(Cl)cc1.N#Cc1cnc2c(Cl)cc(CC(c3ccc(Cl)cc3)c3cn(C4CCN(C(=O)OCc5ccccc5)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.N#Cc1cnc2c(Cl)cc(N)cc2c1Nc1ccc(Cl)c(F)c1.

What is the InChIKey of 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde?

The InChIKey is FGXWTGVIKXQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl3FN7O2.C33H29Cl3FN7.C16H9Cl2FN4.C9H14N4O.C7H7Cl.C2H6/c40-28-8-6-26(7-9-28)31(36-22-50(48-47-36)30-12-14-49(15-13-30)39(51)52-23-24-4-2-1-3-5-24)16-25-17-32-37(46-29-10-11-35(43)33(41)19-29)27(20-44)21-45-38(32)34(42)18-25;1-2-43-11-9-25(10-12-43)44-19-31(41-42-44)26(21-3-5-23(34)6-4-21)13-20-14-27-32(40-24-7-8-30(37)28(35)16-24)22(17-38)18-39-33(27)29(36)15-20;17-12-2-1-10(5-14(12)19)23-15-8(6-20)7-22-16-11(15)3-9(21)4-13(16)18;1-12-4-2-9(3-5-12)13-6-8(7-14)10-11-13;1-6-2-4-7(8)5-3-6;1-2/h1-11,17-19,21-22,30-31H,12-16,23H2,(H,45,46);3-8,14-16,18-19,25-26H,2,9-13H2,1H3,(H,39,40);1-5,7H,21H2,(H,22,23);6-7,9H,2-5H2,1H3;2-5H,1H3;1-2H3.

What are the key properties of 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde?

6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde has a molecular weight of 2102.16 g/mol, XLogP of 27.37, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-chloro-4-(4-chloro-3-fluoroanilino)quinoline-3-carbonitrile;benzyl 4-[4-[2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-(4-chlorophenyl)ethyl]triazol-1-yl]piperidine-1-carboxylate;8-chloro-4-(3-chloro-4-fluoroanilino)-6-[2-(4-chlorophenyl)-2-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]quinoline-3-carbonitrile;1-chloro-4-methylbenzene;ethane;1-(1-methylpiperidin-4-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 158028798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).