1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone

C46H44Br2ClF3N8O6 — CID 158935672

About 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone

1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (PubChem CID 158935672) has the molecular formula C46H44Br2ClF3N8O6 and a molecular weight of 1057.16 g/mol. Its IUPAC name is 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
• PubChem CID: 158935672
• Molecular Formula: C46H44Br2ClF3N8O6
• Molecular Weight: 1057.16 g/mol
• Exact Mass: 1054.14
• IUPAC Name: 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
• SMILES: CC(=O)C1CCN(c2ccc(N)cc2C)CC1.CC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
• InChI: InChI=1S/C23H20BrF3N4O3.C14H20N2O.C9H4BrClN2O2/c1-13(32)14-6-8-30(9-7-14)20-5-3-16(11-18(20)23(25,26)27)29-22-17-10-15(24)2-4-19(17)28-12-21(22)31(33)34;1-10-9-13(15)3-4-14(10)16-7-5-12(6-8-16)11(2)17;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h2-5,10-12,14H,6-9H2,1H3,(H,28,29);3-4,9,12H,5-8,15H2,1-2H3;1-4H
• InChIKey: JJPQZBGCRZMQRO-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 190.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.16
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

The IUPAC name of 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (CID 158935672) is 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.

What is the SMILES notation for 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccc(N)cc2C)CC1.CC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.

What is the InChIKey of 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

The InChIKey is JJPQZBGCRZMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O3.C14H20N2O.C9H4BrClN2O2/c1-13(32)14-6-8-30(9-7-14)20-5-3-16(11-18(20)23(25,26)27)29-22-17-10-15(24)2-4-19(17)28-12-21(22)31(33)34;1-10-9-13(15)3-4-14(10)16-7-5-12(6-8-16)11(2)17;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h2-5,10-12,14H,6-9H2,1H3,(H,28,29);3-4,9,12H,5-8,15H2,1-2H3;1-4H.

What are the key properties of 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone has a molecular weight of 1057.16 g/mol, XLogP of 12.41, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 158935672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).