[(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

C20H18F4N6O2 — CID 134503540

About [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

[(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 134503540) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
• PubChem CID: 134503540
• Molecular Formula: C20H18F4N6O2
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.14
• IUPAC Name: [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2F)c(-n2nccn2)n1
• InChI: InChI=1S/C20H18F4N6O2/c1-12-4-6-14(18(28-12)30-26-8-9-27-30)19(31)29-10-2-3-15(17(29)21)32-16-7-5-13(11-25-16)20(22,23)24/h4-9,11,15,17H,2-3,10H2,1H3/t15-,17-/m1/s1
• InChIKey: DGEYEJNPDIAYAM-NVXWUHKLSA-N
• XLogP: 3.36
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?

The IUPAC name of [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (CID 134503540) is [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.

What is the SMILES notation for [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?

The canonical SMILES for [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2F)c(-n2nccn2)n1.

What is the InChIKey of [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?

The InChIKey is DGEYEJNPDIAYAM-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-12-4-6-14(18(28-12)30-26-8-9-27-30)19(31)29-10-2-3-15(17(29)21)32-16-7-5-13(11-25-16)20(22,23)24/h4-9,11,15,17H,2-3,10H2,1H3/t15-,17-/m1/s1.

What are the key properties of [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?

[(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 450.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-fluoro-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 134503540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).