ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate

C18H27F3N4O2 — CID 123146979

IUPACethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)CC1
InChIInChI=1S/C18H27F3N4O2/c1-2-27-17(26)25-8-3-4-14(7-11-25)24-9-5-13(6-10-24)16-22-12-15(23-16)18(19,20)21/h12-14H,2-11H2,1H3,(H,22,23)
InChIKeyXZARCOYMAHCWMH-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.62
Rot. Bonds3

About ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123146979) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123146979
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nameethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)CC1
InChIInChI=1S/C18H27F3N4O2/c1-2-27-17(26)25-8-3-4-14(7-11-25)24-9-5-13(6-10-24)16-22-12-15(23-16)18(19,20)21/h12-14H,2-11H2,1H3,(H,22,23)
InChIKeyXZARCOYMAHCWMH-UHFFFAOYSA-N
XLogP3.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123146979) is ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is XZARCOYMAHCWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-2-27-17(26)25-8-3-4-14(7-11-25)24-9-5-13(6-10-24)16-22-12-15(23-16)18(19,20)21/h12-14H,2-11H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123146979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).