1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid

C22H21Cl2F6N3O4 — CID 145152669

About 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid

1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 145152669) has the molecular formula C22H21Cl2F6N3O4 and a molecular weight of 576.32 g/mol. Its IUPAC name is 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 145152669
• Molecular Formula: C22H21Cl2F6N3O4
• Molecular Weight: 576.32 g/mol
• Exact Mass: 575.08
• IUPAC Name: 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: NCc1cc(OC2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20Cl2F3N3O2.C2HF3O2/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25;3-2(4,5)1(6)7/h3-4,6-8,14H,1-2,5,9-11,26H2;(H,6,7)
• InChIKey: WBLQWYIWXACLKV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 105.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.32
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 145152669) is 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid is NCc1cc(OC2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is WBLQWYIWXACLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O2.C2HF3O2/c21-15-4-3-12(6-16(15)22)9-19(29)28-5-1-2-14(11-28)30-18-8-13(10-26)7-17(27-18)20(23,24)25;3-2(4,5)1(6)7/h3-4,6-8,14H,1-2,5,9-11,26H2;(H,6,7).

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

1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 576.32 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145152669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).