6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C17H16F3N5O3 — CID 120514733

About 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514733) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 120514733
• Molecular Formula: C17H16F3N5O3
• Molecular Weight: 395.34 g/mol
• Exact Mass: 395.12
• IUPAC Name: 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: O=C(O)C1CC12CCN(C(=O)c1cn(-c3ccc(C(F)(F)F)cn3)nn1)CC2
• InChI: InChI=1S/C17H16F3N5O3/c18-17(19,20)10-1-2-13(21-8-10)25-9-12(22-23-25)14(26)24-5-3-16(4-6-24)7-11(16)15(27)28/h1-2,8-9,11H,3-7H2,(H,27,28)
• InChIKey: QMXHODCKRITVLY-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.34
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The IUPAC name of 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514733) is 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)c1cn(-c3ccc(C(F)(F)F)cn3)nn1)CC2.

What is the InChIKey of 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The InChIKey is QMXHODCKRITVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c18-17(19,20)10-1-2-13(21-8-10)25-9-12(22-23-25)14(26)24-5-3-16(4-6-24)7-11(16)15(27)28/h1-2,8-9,11H,3-7H2,(H,27,28).

What are the key properties of 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 395.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).