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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Related Compounds

6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
CID 172881443
(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 165420337
2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-1H-benzimidazole
CID 125423881
6-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
CID 72851412
N-[3-(1H-benzimidazol-2-yl)propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133359380
(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 137336887
2,6-dimethyl-4-[6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 172900300
(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 97377895
N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 91631398
4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline
CID 155327507
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126893848
6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(cyclopropylmethyl)pyrimidin-4-amine
CID 75433494

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).