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

C22H22F7N3O — CID 164613087

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F7N3O/c1-13-6-8-32(9-7-13)20-15(3-5-18(31-20)22(27,28)29)12-30-19(33)11-14-2-4-17(23)16(10-14)21(24,25)26/h2-5,10,13H,6-9,11-12H2,1H3,(H,30,33)
InChIKeyADGFHEHZSHHTKI-UHFFFAOYSA-N
MW477.42 g/mol
LogP5.35
Rot. Bonds5

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

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (PubChem CID 164613087) has the molecular formula C22H22F7N3O and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
PubChem CID164613087
Molecular FormulaC22H22F7N3O
Molecular Weight477.42 g/mol
Exact Mass477.17
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F7N3O/c1-13-6-8-32(9-7-13)20-15(3-5-18(31-20)22(27,28)29)12-30-19(33)11-14-2-4-17(23)16(10-14)21(24,25)26/h2-5,10,13H,6-9,11-12H2,1H3,(H,30,33)
InChIKeyADGFHEHZSHHTKI-UHFFFAOYSA-N
XLogP5.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (CID 164613087) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The InChIKey is ADGFHEHZSHHTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F7N3O/c1-13-6-8-32(9-7-13)20-15(3-5-18(31-20)22(27,28)29)12-30-19(33)11-14-2-4-17(23)16(10-14)21(24,25)26/h2-5,10,13H,6-9,11-12H2,1H3,(H,30,33).
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide has a molecular weight of 477.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 164613087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).