tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate

C19H29F3N4O5 — CID 70860144

IUPACtert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)c1c(C(O)C(F)(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1CC
InChIInChI=1S/C19H29F3N4O5/c1-6-26-13(15(28)30-7-2)12(14(27)19(20,21)22)23-16(26)24-8-10-25(11-9-24)17(29)31-18(3,4)5/h14,27H,6-11H2,1-5H3
InChIKeyHVICLFIVORPBCW-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 70860144) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate
PubChem CID70860144
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC Nametert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)c1c(C(O)C(F)(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1CC
InChIInChI=1S/C19H29F3N4O5/c1-6-26-13(15(28)30-7-2)12(14(27)19(20,21)22)23-16(26)24-8-10-25(11-9-24)17(29)31-18(3,4)5/h14,27H,6-11H2,1-5H3
InChIKeyHVICLFIVORPBCW-UHFFFAOYSA-N
XLogP2.73
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate (CID 70860144) is tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate is CCOC(=O)c1c(C(O)C(F)(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1CC.
What is the InChIKey of tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is HVICLFIVORPBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O5/c1-6-26-13(15(28)30-7-2)12(14(27)19(20,21)22)23-16(26)24-8-10-25(11-9-24)17(29)31-18(3,4)5/h14,27H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 450.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethoxycarbonyl-1-ethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70860144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).