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

C13H18F3N3O2 — CID 170316914

IUPACethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C(F)(F)F)cn2C)CC1
InChIInChI=1S/C13H18F3N3O2/c1-3-21-11(20)9-4-6-19(7-5-9)12-17-10(8-18(12)2)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyMSNVTUMDFXUFTF-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.22
Rot. Bonds3

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

ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate (PubChem CID 170316914) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
PubChem CID170316914
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nameethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C(F)(F)F)cn2C)CC1
InChIInChI=1S/C13H18F3N3O2/c1-3-21-11(20)9-4-6-19(7-5-9)12-17-10(8-18(12)2)13(14,15)16/h8-9H,3-7H2,1-2H3
InChIKeyMSNVTUMDFXUFTF-UHFFFAOYSA-N
XLogP2.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate (CID 170316914) is ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(C(F)(F)F)cn2C)CC1.
What is the InChIKey of ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is MSNVTUMDFXUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-3-21-11(20)9-4-6-19(7-5-9)12-17-10(8-18(12)2)13(14,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 170316914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).