1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol

C16H14F6N4O — CID 134590080

IUPAC1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(-c2cn(C34CC(C3)C4)c(C(O)C(F)(F)F)n2)cc1C(F)(F)F
InChIInChI=1S/C16H14F6N4O/c17-15(18,19)9-1-8(5-24-12(9)23)10-6-26(14-2-7(3-14)4-14)13(25-10)11(27)16(20,21)22/h1,5-7,11,27H,2-4H2,(H2,23,24)
InChIKeyRJJRBKBEZPMWRE-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol

1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol (PubChem CID 134590080) has the molecular formula C16H14F6N4O and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol
PubChem CID134590080
Molecular FormulaC16H14F6N4O
Molecular Weight392.30 g/mol
Exact Mass392.11
IUPAC Name1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(-c2cn(C34CC(C3)C4)c(C(O)C(F)(F)F)n2)cc1C(F)(F)F
InChIInChI=1S/C16H14F6N4O/c17-15(18,19)9-1-8(5-24-12(9)23)10-6-26(14-2-7(3-14)4-14)13(25-10)11(27)16(20,21)22/h1,5-7,11,27H,2-4H2,(H2,23,24)
InChIKeyRJJRBKBEZPMWRE-UHFFFAOYSA-N
XLogP3.65
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol (CID 134590080) is 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol is Nc1ncc(-c2cn(C34CC(C3)C4)c(C(O)C(F)(F)F)n2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is RJJRBKBEZPMWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N4O/c17-15(18,19)9-1-8(5-24-12(9)23)10-6-26(14-2-7(3-14)4-14)13(25-10)11(27)16(20,21)22/h1,5-7,11,27H,2-4H2,(H2,23,24).
What are the key properties of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol?
1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 392.30 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 134590080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).