ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate

C16H24F2N4O3 — CID 60500266

IUPACethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)Cc2nccn2C(F)F)CC1
InChIInChI=1S/C16H24F2N4O3/c1-3-25-15(24)12-4-7-21(8-5-12)14(23)11-20(2)10-13-19-6-9-22(13)16(17)18/h6,9,12,16H,3-5,7-8,10-11H2,1-2H3
InChIKeyKADNCTUWDMHPRS-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.51
Rot. Bonds7

About ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 60500266) has the molecular formula C16H24F2N4O3 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID60500266
Molecular FormulaC16H24F2N4O3
Molecular Weight358.39 g/mol
Exact Mass358.18
IUPAC Nameethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)Cc2nccn2C(F)F)CC1
InChIInChI=1S/C16H24F2N4O3/c1-3-25-15(24)12-4-7-21(8-5-12)14(23)11-20(2)10-13-19-6-9-22(13)16(17)18/h6,9,12,16H,3-5,7-8,10-11H2,1-2H3
InChIKeyKADNCTUWDMHPRS-UHFFFAOYSA-N
XLogP1.51
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate (CID 60500266) is ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)Cc2nccn2C(F)F)CC1.
What is the InChIKey of ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is KADNCTUWDMHPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O3/c1-3-25-15(24)12-4-7-21(8-5-12)14(23)11-20(2)10-13-19-6-9-22(13)16(17)18/h6,9,12,16H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 60500266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).