(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate

C17H17F3N4O3 — CID 155250379

IUPAC(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
SMILESCC(C)N1CCCc2cc(-c3n[nH]nc3C(=O)OC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H17F3N4O3/c1-9(2)24-7-3-4-10-8-11(5-6-12(10)24)13-14(22-23-21-13)15(25)27-16(26)17(18,19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,22,23)
InChIKeyHEGPMAPSMZWTTF-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.88
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate

(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate (PubChem CID 155250379) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
PubChem CID155250379
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate
SMILESCC(C)N1CCCc2cc(-c3n[nH]nc3C(=O)OC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H17F3N4O3/c1-9(2)24-7-3-4-10-8-11(5-6-12(10)24)13-14(22-23-21-13)15(25)27-16(26)17(18,19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,22,23)
InChIKeyHEGPMAPSMZWTTF-UHFFFAOYSA-N
XLogP2.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate (CID 155250379) is (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate is CC(C)N1CCCc2cc(-c3n[nH]nc3C(=O)OC(=O)C(F)(F)F)ccc21.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate?
The InChIKey is HEGPMAPSMZWTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-9(2)24-7-3-4-10-8-11(5-6-12(10)24)13-14(22-23-21-13)15(25)27-16(26)17(18,19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,22,23).
What are the key properties of (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 155250379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).