4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile

C22H15F3N6O — CID 70276561

IUPAC4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cncn2Cc2ccn(-c3nccc(C(F)(F)F)n3)c(=O)c2)cc1
InChIInChI=1S/C22H15F3N6O/c23-22(24,25)19-5-7-28-21(29-19)31-8-6-17(10-20(31)32)13-30-14-27-12-18(30)9-15-1-3-16(11-26)4-2-15/h1-8,10,12,14H,9,13H2
InChIKeyYGILXNMYECZUQQ-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.35
Rot. Bonds5

About 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile

4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 70276561) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile
PubChem CID70276561
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cncn2Cc2ccn(-c3nccc(C(F)(F)F)n3)c(=O)c2)cc1
InChIInChI=1S/C22H15F3N6O/c23-22(24,25)19-5-7-28-21(29-19)31-8-6-17(10-20(31)32)13-30-14-27-12-18(30)9-15-1-3-16(11-26)4-2-15/h1-8,10,12,14H,9,13H2
InChIKeyYGILXNMYECZUQQ-UHFFFAOYSA-N
XLogP3.35
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile (CID 70276561) is 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cc2cncn2Cc2ccn(-c3nccc(C(F)(F)F)n3)c(=O)c2)cc1.
What is the InChIKey of 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The InChIKey is YGILXNMYECZUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O/c23-22(24,25)19-5-7-28-21(29-19)31-8-6-17(10-20(31)32)13-30-14-27-12-18(30)9-15-1-3-16(11-26)4-2-15/h1-8,10,12,14H,9,13H2.
What are the key properties of 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile?
4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 436.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4-pyridinyl]methyl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 70276561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).