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

C62H67Cl5F3N9O9 — CID 157290839

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

1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 157290839) has the molecular formula C62H67Cl5F3N9O9 and a molecular weight of 1316.53 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 157290839
• Molecular Formula: C62H67Cl5F3N9O9
• Molecular Weight: 1316.53 g/mol
• Exact Mass: 1313.35
• IUPAC Name: 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: Cc1cc(C#N)cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)n1.Cc1cc(C#N)cc(O[C@H]2CCCNC2)n1.Cc1cc(CN)cc(O[C@H]2CCCN(C(=O)Cc3ccccc3)C2)n1.Cl.O=C(O)C(F)(F)F.O=C(O)Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H19Cl2N3O2.C20H25N3O2.C12H15N3O.C8H6Cl2O2.C2HF3O2.ClH/c1-13-7-15(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;1-15-10-17(13-21)11-19(22-15)25-18-8-5-9-23(14-18)20(24)12-16-6-3-2-4-7-16;1-9-5-10(7-13)6-12(15-9)16-11-3-2-4-14-8-11;9-6-2-1-5(3-7(6)10)4-8(11)12;3-2(4,5)1(6)7;/h4-5,7-9,16H,2-3,6,10,12H2,1H3;2-4,6-7,10-11,18H,5,8-9,12-14,21H2,1H3;5-6,11,14H,2-4,8H2,1H3;1-3H,4H2,(H,11,12);(H,6,7);1H/t16-;18-;11-;;;/m000.../s1
• InChIKey: YCMSKUBOMCPLGM-PSILUKODSA-N
• XLogP: 11.71
• TPSA: 267.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.53
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride (CID 157290839) is 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride.

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

The canonical SMILES for 1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride is Cc1cc(C#N)cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)n1.Cc1cc(C#N)cc(O[C@H]2CCCNC2)n1.Cc1cc(CN)cc(O[C@H]2CCCN(C(=O)Cc3ccccc3)C2)n1.Cl.O=C(O)C(F)(F)F.O=C(O)Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is YCMSKUBOMCPLGM-PSILUKODSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2.C20H25N3O2.C12H15N3O.C8H6Cl2O2.C2HF3O2.ClH/c1-13-7-15(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;1-15-10-17(13-21)11-19(22-15)25-18-8-5-9-23(14-18)20(24)12-16-6-3-2-4-7-16;1-9-5-10(7-13)6-12(15-9)16-11-3-2-4-14-8-11;9-6-2-1-5(3-7(6)10)4-8(11)12;3-2(4,5)1(6)7;/h4-5,7-9,16H,2-3,6,10,12H2,1H3;2-4,6-7,10-11,18H,5,8-9,12-14,21H2,1H3;5-6,11,14H,2-4,8H2,1H3;1-3H,4H2,(H,11,12);(H,6,7);1H/t16-;18-;11-;;;/m000.../s1.

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

1-[(3S)-3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]piperidin-1-yl]-2-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1316.53 g/mol, XLogP of 11.71, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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-phenylethanone;2-(3,4-dichlorophenyl)acetic acid;2-[(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidin-3-yl]oxy-6-methylpyridine-4-carbonitrile;2-methyl-6-[(3S)-piperidin-3-yl]oxypyridine-4-carbonitrile;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 157290839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).