ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate

C19H24FN5O4 — CID 86263698

IUPACethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cn(CC(O)c3ccccc3F)nn2)CC1
InChIInChI=1S/C19H24FN5O4/c1-2-29-19(28)24-9-7-13(8-10-24)21-18(27)16-11-25(23-22-16)12-17(26)14-5-3-4-6-15(14)20/h3-6,11,13,17,26H,2,7-10,12H2,1H3,(H,21,27)
InChIKeyIOMDENUQNKTEEU-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.50
Rot. Bonds6

About ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86263698) has the molecular formula C19H24FN5O4 and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID86263698
Molecular FormulaC19H24FN5O4
Molecular Weight405.43 g/mol
Exact Mass405.18
IUPAC Nameethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cn(CC(O)c3ccccc3F)nn2)CC1
InChIInChI=1S/C19H24FN5O4/c1-2-29-19(28)24-9-7-13(8-10-24)21-18(27)16-11-25(23-22-16)12-17(26)14-5-3-4-6-15(14)20/h3-6,11,13,17,26H,2,7-10,12H2,1H3,(H,21,27)
InChIKeyIOMDENUQNKTEEU-UHFFFAOYSA-N
XLogP1.50
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate (CID 86263698) is ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cn(CC(O)c3ccccc3F)nn2)CC1.
What is the InChIKey of ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IOMDENUQNKTEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O4/c1-2-29-19(28)24-9-7-13(8-10-24)21-18(27)16-11-25(23-22-16)12-17(26)14-5-3-4-6-15(14)20/h3-6,11,13,17,26H,2,7-10,12H2,1H3,(H,21,27).
What are the key properties of ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86263698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).