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

C15H22F3N3O2 — CID 118294854

IUPACtert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1cc(C(F)(F)F)nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-7-5-10(6-8-21)12-19-11(9-20(12)4)15(16,17)18/h9-10H,5-8H2,1-4H3
InChIKeyMQFBPWBRUKKJHJ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.55
Rot. Bonds1

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

tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 118294854) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID118294854
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1cc(C(F)(F)F)nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-7-5-10(6-8-21)12-19-11(9-20(12)4)15(16,17)18/h9-10H,5-8H2,1-4H3
InChIKeyMQFBPWBRUKKJHJ-UHFFFAOYSA-N
XLogP3.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 118294854) is tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is Cn1cc(C(F)(F)F)nc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MQFBPWBRUKKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)21-7-5-10(6-8-21)12-19-11(9-20(12)4)15(16,17)18/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118294854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).