6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine

C21H22F4N6O — CID 89442709

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine
SMILESCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1
InChIInChI=1S/C21H22F4N6O/c1-30-10-16(13-3-4-15(22)14(9-13)21(23,24)25)29-19(30)12-5-7-31(8-6-12)20-17(32-2)18(26)27-11-28-20/h3-4,9-12H,5-8H2,1-2H3,(H2,26,27,28)
InChIKeyFFERJDPLOMISPG-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.01
Rot. Bonds4

About 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine (PubChem CID 89442709) has the molecular formula C21H22F4N6O and a molecular weight of 450.44 g/mol. Its IUPAC name is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine
PubChem CID89442709
Molecular FormulaC21H22F4N6O
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine
SMILESCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1
InChIInChI=1S/C21H22F4N6O/c1-30-10-16(13-3-4-15(22)14(9-13)21(23,24)25)29-19(30)12-5-7-31(8-6-12)20-17(32-2)18(26)27-11-28-20/h3-4,9-12H,5-8H2,1-2H3,(H2,26,27,28)
InChIKeyFFERJDPLOMISPG-UHFFFAOYSA-N
XLogP4.01
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine (CID 89442709) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine is COc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2C)CC1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine?
The InChIKey is FFERJDPLOMISPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O/c1-30-10-16(13-3-4-15(22)14(9-13)21(23,24)25)29-19(30)12-5-7-31(8-6-12)20-17(32-2)18(26)27-11-28-20/h3-4,9-12H,5-8H2,1-2H3,(H2,26,27,28).
What are the key properties of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine has a molecular weight of 450.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 89442709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).