[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H20IN5O2 — CID 86291877

IUPAC[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(I)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20IN5O2/c1-14-6-7-16(28-19-12-15(21)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1
InChIKeyDGGVZEGNYMJZDB-GDBMZVCRSA-N
MW489.32 g/mol
LogP3.34
Rot. Bonds4

About [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86291877) has the molecular formula C20H20IN5O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86291877
Molecular FormulaC20H20IN5O2
Molecular Weight489.32 g/mol
Exact Mass489.07
IUPAC Name[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(I)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20IN5O2/c1-14-6-7-16(28-19-12-15(21)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1
InChIKeyDGGVZEGNYMJZDB-GDBMZVCRSA-N
XLogP3.34
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86291877) is [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(I)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DGGVZEGNYMJZDB-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H20IN5O2/c1-14-6-7-16(28-19-12-15(21)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 489.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86291877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).