(2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate

C20H21F3N4O4 — CID 155250456

IUPAC(2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1OC1CC(c2ccc(N3CCCCC3)cc2)C1
InChIInChI=1S/C20H21F3N4O4/c21-20(22,23)19(29)31-18(28)16-17(25-26-24-16)30-15-10-13(11-15)12-4-6-14(7-5-12)27-8-2-1-3-9-27/h4-7,13,15H,1-3,8-11H2,(H,24,25,26)
InChIKeyTZXLTQJNHALWKY-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.37
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate

(2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate (PubChem CID 155250456) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate
PubChem CID155250456
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name(2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1OC1CC(c2ccc(N3CCCCC3)cc2)C1
InChIInChI=1S/C20H21F3N4O4/c21-20(22,23)19(29)31-18(28)16-17(25-26-24-16)30-15-10-13(11-15)12-4-6-14(7-5-12)27-8-2-1-3-9-27/h4-7,13,15H,1-3,8-11H2,(H,24,25,26)
InChIKeyTZXLTQJNHALWKY-UHFFFAOYSA-N
XLogP3.37
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate (CID 155250456) is (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1[nH]nnc1OC1CC(c2ccc(N3CCCCC3)cc2)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate?
The InChIKey is TZXLTQJNHALWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c21-20(22,23)19(29)31-18(28)16-17(25-26-24-16)30-15-10-13(11-15)12-4-6-14(7-5-12)27-8-2-1-3-9-27/h4-7,13,15H,1-3,8-11H2,(H,24,25,26).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[3-(4-piperidin-1-ylphenyl)cyclobutyl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 155250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).