methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate

C12H16F3N3O2 — CID 165400978

IUPACmethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(C(F)(F)F)cn2C)CC1
InChIInChI=1S/C12H16F3N3O2/c1-17-7-9(12(13,14)15)16-11(17)18-5-3-8(4-6-18)10(19)20-2/h7-8H,3-6H2,1-2H3
InChIKeyWRGVYETYKNUJOW-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.83
Rot. Bonds2

About methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate

methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate (PubChem CID 165400978) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
PubChem CID165400978
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc(C(F)(F)F)cn2C)CC1
InChIInChI=1S/C12H16F3N3O2/c1-17-7-9(12(13,14)15)16-11(17)18-5-3-8(4-6-18)10(19)20-2/h7-8H,3-6H2,1-2H3
InChIKeyWRGVYETYKNUJOW-UHFFFAOYSA-N
XLogP1.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate (CID 165400978) is methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nc(C(F)(F)F)cn2C)CC1.
What is the InChIKey of methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is WRGVYETYKNUJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-17-7-9(12(13,14)15)16-11(17)18-5-3-8(4-6-18)10(19)20-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 165400978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).