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

C21H21F5N8O — CID 130341769

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 130341769) has the molecular formula C21H21F5N8O and a molecular weight of 496.44 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
• PubChem CID: 130341769
• Molecular Formula: C21H21F5N8O
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.18
• IUPAC Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C21H21F5N8O/c1-12-7-20(22,23)11-33(16(12)10-29-19-27-8-14(9-28-19)21(24,25)26)18(35)17-15(4-3-13(2)32-17)34-30-5-6-31-34/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,27,28,29)/t12-,16?/m1/s1
• InChIKey: DFSKJJYJYBCPNW-ZGTOLYCTSA-N
• XLogP: 3.38
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 130341769) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

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

The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1.

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

The InChIKey is DFSKJJYJYBCPNW-ZGTOLYCTSA-N. The full InChI is InChI=1S/C21H21F5N8O/c1-12-7-20(22,23)11-33(16(12)10-29-19-27-8-14(9-28-19)21(24,25)26)18(35)17-15(4-3-13(2)32-17)34-30-5-6-31-34/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,27,28,29)/t12-,16?/m1/s1.

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

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 496.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 130341769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).