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

C22H21F5N6O — CID 149421800

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

[3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 149421800) has the molecular formula C22H21F5N6O and a molecular weight of 480.44 g/mol. Its IUPAC name is [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
• PubChem CID: 149421800
• Molecular Formula: C22H21F5N6O
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.17
• IUPAC Name: [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-n2nccn2)[C@@H]1CCc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H21F5N6O/c1-13-3-2-10-32(17(13)6-7-18-28-11-14(12-29-18)22(25,26)27)21(34)19-15(23)4-5-16(24)20(19)33-30-8-9-31-33/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3/t13-,17-/m1/s1
• InChIKey: YTHTYBQUGHIRFT-CXAGYDPISA-N
• XLogP: 4.23
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone (CID 149421800) is [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2-n2nccn2)[C@@H]1CCc1ncc(C(F)(F)F)cn1.

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

The InChIKey is YTHTYBQUGHIRFT-CXAGYDPISA-N. The full InChI is InChI=1S/C22H21F5N6O/c1-13-3-2-10-32(17(13)6-7-18-28-11-14(12-29-18)22(25,26)27)21(34)19-15(23)4-5-16(24)20(19)33-30-8-9-31-33/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3/t13-,17-/m1/s1.

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

[3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 480.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 149421800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).