ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate

C17H17F3N4O4 — CID 166269521

IUPACethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O4/c1-2-27-16(26)14-13(21-23-22-14)12-4-3-9-24(12)15(25)10-5-7-11(8-6-10)28-17(18,19)20/h5-8,12H,2-4,9H2,1H3,(H,21,22,23)
InChIKeyGTROTDWBICTGDT-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.86
Rot. Bonds5

About ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate

ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate (PubChem CID 166269521) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
PubChem CID166269521
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Nameethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O4/c1-2-27-16(26)14-13(21-23-22-14)12-4-3-9-24(12)15(25)10-5-7-11(8-6-10)28-17(18,19)20/h5-8,12H,2-4,9H2,1H3,(H,21,22,23)
InChIKeyGTROTDWBICTGDT-UHFFFAOYSA-N
XLogP2.86
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate (CID 166269521) is ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C1CCCN1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The InChIKey is GTROTDWBICTGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-2-27-16(26)14-13(21-23-22-14)12-4-3-9-24(12)15(25)10-5-7-11(8-6-10)28-17(18,19)20/h5-8,12H,2-4,9H2,1H3,(H,21,22,23).
What are the key properties of ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate has a molecular weight of 398.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 166269521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).