[5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone

C20H24FN7O2 — CID 121314114

IUPAC[5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C20H24FN7O2/c1-13-4-6-15(27-24-11-18(25-27)20(2,3)30)12-26(13)19(29)16-10-14(21)5-7-17(16)28-22-8-9-23-28/h5,7-11,13,15,30H,4,6,12H2,1-3H3/t13-,15-/m1/s1
InChIKeyMCGYLWHSJTWUSY-UKRRQHHQSA-N
MW413.46 g/mol
LogP2.09
Rot. Bonds4

About [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314114) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314114
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name[5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C20H24FN7O2/c1-13-4-6-15(27-24-11-18(25-27)20(2,3)30)12-26(13)19(29)16-10-14(21)5-7-17(16)28-22-8-9-23-28/h5,7-11,13,15,30H,4,6,12H2,1-3H3/t13-,15-/m1/s1
InChIKeyMCGYLWHSJTWUSY-UKRRQHHQSA-N
XLogP2.09
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314114) is [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is MCGYLWHSJTWUSY-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-13-4-6-15(27-24-11-18(25-27)20(2,3)30)12-26(13)19(29)16-10-14(21)5-7-17(16)28-22-8-9-23-28/h5,7-11,13,15,30H,4,6,12H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 413.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).