1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid

C43H47Cl4F3N6O6 — CID 160951962

About 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid

1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid (PubChem CID 160951962) has the molecular formula C43H47Cl4F3N6O6 and a molecular weight of 942.69 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 160951962
• Molecular Formula: C43H47Cl4F3N6O6
• Molecular Weight: 942.69 g/mol
• Exact Mass: 940.23
• IUPAC Name: 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid
• SMILES: C.Cc1cc(C#N)cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)n1.Cc1cc(CN)cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23Cl2N3O2.C20H19Cl2N3O2.C2HF3O2.CH4/c2*1-13-7-15(11-23)9-19(24-13)27-16-3-2-6-25(12-16)20(26)10-14-4-5-17(21)18(22)8-14;3-2(4,5)1(6)7;/h4-5,7-9,16H,2-3,6,10-12,23H2,1H3;4-5,7-9,16H,2-3,6,10,12H2,1H3;(H,6,7);1H4/t2*16-;;/m00../s1
• InChIKey: PQFLIYUKFKKKEB-DDZMJONUSA-N
• XLogP: 9.22
• TPSA: 171.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.69
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid (CID 160951962) is 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid is C.Cc1cc(C#N)cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)n1.Cc1cc(CN)cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid?

The InChIKey is PQFLIYUKFKKKEB-DDZMJONUSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2.C20H19Cl2N3O2.C2HF3O2.CH4/c2*1-13-7-15(11-23)9-19(24-13)27-16-3-2-6-25(12-16)20(26)10-14-4-5-17(21)18(22)8-14;3-2(4,5)1(6)7;/h4-5,7-9,16H,2-3,6,10-12,23H2,1H3;4-5,7-9,16H,2-3,6,10,12H2,1H3;(H,6,7);1H4/t2*16-;;/m00../s1.

What are the key properties of 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid?

1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid has a molecular weight of 942.69 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160951962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).