[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C21H20F5N7O — CID 129025935

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

[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 129025935) has the molecular formula C21H20F5N7O and a molecular weight of 481.43 g/mol. Its IUPAC name is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 129025935
• Molecular Formula: C21H20F5N7O
• Molecular Weight: 481.43 g/mol
• Exact Mass: 481.16
• IUPAC Name: [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H20F5N7O/c1-12-3-2-8-32(16(12)11-29-20-27-9-13(10-28-20)21(24,25)26)19(34)17-15(33-30-6-7-31-33)5-4-14(22)18(17)23/h4-7,9-10,12,16H,2-3,8,11H2,1H3,(H,27,28,29)/t12-,16?/m1/s1
• InChIKey: VREVCPBFCGTIGW-ZGTOLYCTSA-N
• XLogP: 3.71
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 129025935) is [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2c(-n3nccn3)ccc(F)c2F)C1CNc1ncc(C(F)(F)F)cn1.

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

The InChIKey is VREVCPBFCGTIGW-ZGTOLYCTSA-N. The full InChI is InChI=1S/C21H20F5N7O/c1-12-3-2-8-32(16(12)11-29-20-27-9-13(10-28-20)21(24,25)26)19(34)17-15(33-30-6-7-31-33)5-4-14(22)18(17)23/h4-7,9-10,12,16H,2-3,8,11H2,1H3,(H,27,28,29)/t12-,16?/m1/s1.

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

[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 481.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 129025935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).