2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide

C21H22Cl2F3N3O — CID 164611141

IUPAC2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H22Cl2F3N3O/c1-13-7-9-29(10-8-13)20-14(5-6-18(28-20)21(24,25)26)12-27-19(30)11-15-16(22)3-2-4-17(15)23/h2-6,13H,7-12H2,1H3,(H,27,30)
InChIKeyVABIAQWRDYQHFU-UHFFFAOYSA-N
MW460.33 g/mol
LogP5.50
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide

2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (PubChem CID 164611141) has the molecular formula C21H22Cl2F3N3O and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
PubChem CID164611141
Molecular FormulaC21H22Cl2F3N3O
Molecular Weight460.33 g/mol
Exact Mass459.11
IUPAC Name2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H22Cl2F3N3O/c1-13-7-9-29(10-8-13)20-14(5-6-18(28-20)21(24,25)26)12-27-19(30)11-15-16(22)3-2-4-17(15)23/h2-6,13H,7-12H2,1H3,(H,27,30)
InChIKeyVABIAQWRDYQHFU-UHFFFAOYSA-N
XLogP5.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (CID 164611141) is 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The InChIKey is VABIAQWRDYQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O/c1-13-7-9-29(10-8-13)20-14(5-6-18(28-20)21(24,25)26)12-27-19(30)11-15-16(22)3-2-4-17(15)23/h2-6,13H,7-12H2,1H3,(H,27,30).
What are the key properties of 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide has a molecular weight of 460.33 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 164611141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).