3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide

C21H24F4N4O3 — CID 175935653

IUPAC3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(CC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)C(N)=O
InChIInChI=1S/C21H24F4N4O3/c1-19(2,17(26)30)12-20(31)6-8-29(9-7-20)18-27-15(21(23,24)25)11-16(28-18)32-14-5-3-4-13(22)10-14/h3-5,10-11,31H,6-9,12H2,1-2H3,(H2,26,30)
InChIKeyZDQSRUNQMJJJHY-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.66
Rot. Bonds6

About 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide

3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 175935653) has the molecular formula C21H24F4N4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
PubChem CID175935653
Molecular FormulaC21H24F4N4O3
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(CC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)C(N)=O
InChIInChI=1S/C21H24F4N4O3/c1-19(2,17(26)30)12-20(31)6-8-29(9-7-20)18-27-15(21(23,24)25)11-16(28-18)32-14-5-3-4-13(22)10-14/h3-5,10-11,31H,6-9,12H2,1-2H3,(H2,26,30)
InChIKeyZDQSRUNQMJJJHY-UHFFFAOYSA-N
XLogP3.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9920053, Example 23
CID 118958205
US9920053, Example 11
CID 118958207
US9920053, Example 35
CID 118958271
US9920053, Example 33
CID 118958401
US9920053, Example 7
CID 118958406
US9920053, Example 22
CID 118958417
US9920053, Example 20
CID 118958436
US9920053, Example 24
CID 118958437
US9920053, Example 34
CID 118958438
US9920053, Example 5
CID 118958439
US9920053, Example 29
CID 118958475
US9920053, Example 10
CID 118958523

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide (CID 175935653) is 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide is CC(C)(CC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1)C(N)=O.
What is the InChIKey of 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is ZDQSRUNQMJJJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O3/c1-19(2,17(26)30)12-20(31)6-8-29(9-7-20)18-27-15(21(23,24)25)11-16(28-18)32-14-5-3-4-13(22)10-14/h3-5,10-11,31H,6-9,12H2,1-2H3,(H2,26,30).
What are the key properties of 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide?
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 456.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175935653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).