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

C21H22F3N7O — CID 86271864

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

[6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 86271864) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
• PubChem CID: 86271864
• Molecular Formula: C21H22F3N7O
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.18
• IUPAC Name: [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-n2ccnn2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
• InChI: InChI=1S/C21H22F3N7O/c1-13-5-7-17(31-11-9-26-29-31)19(27-13)20(32)30-10-3-4-16(14(30)2)28-18-8-6-15(12-25-18)21(22,23)24/h5-9,11-12,14,16H,3-4,10H2,1-2H3,(H,25,28)/t14-,16+/m0/s1
• InChIKey: XPPZNLXFZOAIAK-GOEBONIOSA-N
• XLogP: 3.49
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 86271864) is [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

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

The canonical SMILES for [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1ccc(-n2ccnn2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1.

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

The InChIKey is XPPZNLXFZOAIAK-GOEBONIOSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-13-5-7-17(31-11-9-26-29-31)19(27-13)20(32)30-10-3-4-16(14(30)2)28-18-8-6-15(12-25-18)21(22,23)24/h5-9,11-12,14,16H,3-4,10H2,1-2H3,(H,25,28)/t14-,16+/m0/s1.

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

[6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-3-(triazol-1-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86271864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).