tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C18H20F3N3O2 — CID 57326111

IUPACtert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]cnc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O2/c1-17(2,3)26-16(25)24-9-8-13-14(23-10-22-13)15(24)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,15H,8-9H2,1-3H3,(H,22,23)
InChIKeyZRIXOABNWOYQNP-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 57326111) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID57326111
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]cnc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O2/c1-17(2,3)26-16(25)24-9-8-13-14(23-10-22-13)15(24)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,15H,8-9H2,1-3H3,(H,22,23)
InChIKeyZRIXOABNWOYQNP-UHFFFAOYSA-N
XLogP4.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 57326111) is tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]cnc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is ZRIXOABNWOYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-17(2,3)26-16(25)24-9-8-13-14(23-10-22-13)15(24)11-4-6-12(7-5-11)18(19,20)21/h4-7,10,15H,8-9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 57326111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).