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

C21H21F3IN7O — CID 118320280

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

[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 118320280) has the molecular formula C21H21F3IN7O and a molecular weight of 571.35 g/mol. Its IUPAC name is [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 118320280
• Molecular Formula: C21H21F3IN7O
• Molecular Weight: 571.35 g/mol
• Exact Mass: 571.08
• IUPAC Name: [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCN(C(=O)c2cc(I)ccc2-n2nccn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H21F3IN7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(22,23)24)19(33)16-9-15(25)4-5-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28)/t13-,18-/m1/s1
• InChIKey: PFBBADRPVHVJCL-FZKQIMNGSA-N
• XLogP: 4.03
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.35
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 118320280) is [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cc(I)ccc2-n2nccn2)[C@@H]1CNc1ncc(C(F)(F)F)cn1.

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

The InChIKey is PFBBADRPVHVJCL-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H21F3IN7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(22,23)24)19(33)16-9-15(25)4-5-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28)/t13-,18-/m1/s1.

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

[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 571.35 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118320280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).