2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole

C18H17F3N6 — CID 175651469

IUPAC2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(N2CC3CC(C2)N3Cc2nc3ccccc3[nH]2)ncn1
InChIInChI=1S/C18H17F3N6/c19-18(20,21)15-6-17(23-10-22-15)26-7-11-5-12(8-26)27(11)9-16-24-13-3-1-2-4-14(13)25-16/h1-4,6,10-12H,5,7-9H2,(H,24,25)
InChIKeyLJMWMCKWOVOMME-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.83
Rot. Bonds3

About 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole

2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole (PubChem CID 175651469) has the molecular formula C18H17F3N6 and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole
PubChem CID175651469
Molecular FormulaC18H17F3N6
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC Name2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(N2CC3CC(C2)N3Cc2nc3ccccc3[nH]2)ncn1
InChIInChI=1S/C18H17F3N6/c19-18(20,21)15-6-17(23-10-22-15)26-7-11-5-12(8-26)27(11)9-16-24-13-3-1-2-4-14(13)25-16/h1-4,6,10-12H,5,7-9H2,(H,24,25)
InChIKeyLJMWMCKWOVOMME-UHFFFAOYSA-N
XLogP2.83
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole (CID 175651469) is 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole is FC(F)(F)c1cc(N2CC3CC(C2)N3Cc2nc3ccccc3[nH]2)ncn1.
What is the InChIKey of 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole?
The InChIKey is LJMWMCKWOVOMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6/c19-18(20,21)15-6-17(23-10-22-15)26-7-11-5-12(8-26)27(11)9-16-24-13-3-1-2-4-14(13)25-16/h1-4,6,10-12H,5,7-9H2,(H,24,25).
What are the key properties of 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole?
2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole has a molecular weight of 374.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 175651469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).