1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen

C28H40F3N5O — CID 163247558

IUPAC1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen
SMILESC=Cc1nc(C)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1CC(F)(F)F.CC.Cc1cnn(C)c1.[H][H]
InChIInChI=1S/C21H24F3N3O.C5H8N2.C2H6.H2/c1-4-19-18(13-21(22,23)24)20(26-14(2)25-19)28-17-7-5-15(6-8-17)16-9-11-27(3)12-10-16;1-5-3-6-7(2)4-5;1-2;/h4-8,16H,1,9-13H2,2-3H3;3-4H,1-2H3;1-2H3;1H
InChIKeyGLTGJMBAIKXVHH-UHFFFAOYSA-N
MW519.66 g/mol
LogP7.14
Rot. Bonds5

About 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen

1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen (PubChem CID 163247558) has the molecular formula C28H40F3N5O and a molecular weight of 519.66 g/mol. Its IUPAC name is 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen.

Molecular Properties

Compound Name1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen
PubChem CID163247558
Molecular FormulaC28H40F3N5O
Molecular Weight519.66 g/mol
Exact Mass519.32
IUPAC Name1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen
SMILESC=Cc1nc(C)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1CC(F)(F)F.CC.Cc1cnn(C)c1.[H][H]
InChIInChI=1S/C21H24F3N3O.C5H8N2.C2H6.H2/c1-4-19-18(13-21(22,23)24)20(26-14(2)25-19)28-17-7-5-15(6-8-17)16-9-11-27(3)12-10-16;1-5-3-6-7(2)4-5;1-2;/h4-8,16H,1,9-13H2,2-3H3;3-4H,1-2H3;1-2H3;1H
InChIKeyGLTGJMBAIKXVHH-UHFFFAOYSA-N
XLogP7.14
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen?
The IUPAC name of 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen (CID 163247558) is 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen.
What is the SMILES notation for 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen?
The canonical SMILES for 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen is C=Cc1nc(C)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1CC(F)(F)F.CC.Cc1cnn(C)c1.[H][H].
What is the InChIKey of 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen?
The InChIKey is GLTGJMBAIKXVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O.C5H8N2.C2H6.H2/c1-4-19-18(13-21(22,23)24)20(26-14(2)25-19)28-17-7-5-15(6-8-17)16-9-11-27(3)12-10-16;1-5-3-6-7(2)4-5;1-2;/h4-8,16H,1,9-13H2,2-3H3;3-4H,1-2H3;1-2H3;1H.
What are the key properties of 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen?
1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen has a molecular weight of 519.66 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrazole;ethane;4-ethenyl-2-methyl-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(2,2,2-trifluoroethyl)pyrimidine;molecular hydrogen is sourced from PubChem (CID 163247558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).