6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride

C24H30Cl2F3N3O2 — CID 20639611

About 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride

6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride (PubChem CID 20639611) has the molecular formula C24H30Cl2F3N3O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride
• PubChem CID: 20639611
• Molecular Formula: C24H30Cl2F3N3O2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.17
• IUPAC Name: 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride
• SMILES: COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(CC(F)(F)F)C(=O)CC2.Cl.Cl
• InChI: InChI=1S/C24H28F3N3O2.2ClH/c1-32-21-13-17-9-10-22(31)30(15-24(25,26)27)20(17)12-18(21)14-29-19-8-5-11-28-23(19)16-6-3-2-4-7-16;;/h2-4,6-7,12-13,19,23,28-29H,5,8-11,14-15H2,1H3;2*1H/t19-,23-;;/m0../s1
• InChIKey: ANWVPTCJOCQRNA-HXTKCBNGSA-N
• XLogP: 4.96
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride?

The IUPAC name of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride (CID 20639611) is 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride.

What is the SMILES notation for 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride?

The canonical SMILES for 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(CC(F)(F)F)C(=O)CC2.Cl.Cl.

What is the InChIKey of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride?

The InChIKey is ANWVPTCJOCQRNA-HXTKCBNGSA-N. The full InChI is InChI=1S/C24H28F3N3O2.2ClH/c1-32-21-13-17-9-10-22(31)30(15-24(25,26)27)20(17)12-18(21)14-29-19-8-5-11-28-23(19)16-6-3-2-4-7-16;;/h2-4,6-7,12-13,19,23,28-29H,5,8-11,14-15H2,1H3;2*1H/t19-,23-;;/m0../s1.

What are the key properties of 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride?

6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride has a molecular weight of 520.42 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-7-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-2-one;dihydrochloride is sourced from PubChem (CID 20639611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).