4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid

C17H21F3N4O5 — CID 152562665

IUPAC4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid
SMILESCC#CCn1c(N2CCN(C(=O)O)CC2)nc(C(O)C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C17H21F3N4O5/c1-3-5-6-24-12(14(26)29-4-2)11(13(25)17(18,19)20)21-15(24)22-7-9-23(10-8-22)16(27)28/h13,25H,4,6-10H2,1-2H3,(H,27,28)
InChIKeyYPVBZRXXIBXTHH-UHFFFAOYSA-N
MW418.37 g/mol
LogP1.48
Rot. Bonds5

About 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid

4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 152562665) has the molecular formula C17H21F3N4O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid
PubChem CID152562665
Molecular FormulaC17H21F3N4O5
Molecular Weight418.37 g/mol
Exact Mass418.15
IUPAC Name4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid
SMILESCC#CCn1c(N2CCN(C(=O)O)CC2)nc(C(O)C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C17H21F3N4O5/c1-3-5-6-24-12(14(26)29-4-2)11(13(25)17(18,19)20)21-15(24)22-7-9-23(10-8-22)16(27)28/h13,25H,4,6-10H2,1-2H3,(H,27,28)
InChIKeyYPVBZRXXIBXTHH-UHFFFAOYSA-N
XLogP1.48
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid (CID 152562665) is 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid is CC#CCn1c(N2CCN(C(=O)O)CC2)nc(C(O)C(F)(F)F)c1C(=O)OCC.
What is the InChIKey of 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is YPVBZRXXIBXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O5/c1-3-5-6-24-12(14(26)29-4-2)11(13(25)17(18,19)20)21-15(24)22-7-9-23(10-8-22)16(27)28/h13,25H,4,6-10H2,1-2H3,(H,27,28).
What are the key properties of 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid?
4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 418.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 152562665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).