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

C20H24FN7O2 — CID 121314166

IUPAC[3-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)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C20H24FN7O2/c1-13-7-8-14(27-24-11-17(25-27)20(2,3)30)12-26(13)19(29)15-5-4-6-16(21)18(15)28-22-9-10-23-28/h4-6,9-11,13-14,30H,7-8,12H2,1-3H3/t13-,14-/m1/s1
InChIKeyXNZQTBFNRSXKKO-ZIAGYGMSSA-N
MW413.46 g/mol
LogP2.09
Rot. Bonds4

About [3-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314166) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is [3-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[3-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314166
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name[3-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)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C20H24FN7O2/c1-13-7-8-14(27-24-11-17(25-27)20(2,3)30)12-26(13)19(29)15-5-4-6-16(21)18(15)28-22-9-10-23-28/h4-6,9-11,13-14,30H,7-8,12H2,1-3H3/t13-,14-/m1/s1
InChIKeyXNZQTBFNRSXKKO-ZIAGYGMSSA-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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Related Compounds

(1R)-2,2,2-Trifluoro-1-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}ethanol
CID 121305927
((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-(2,2,2-trifluoroethyl)phenyl)methanone
CID 121313968
(1S)-2,2,2-trifluoro-1-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}ethanol
CID 121314085
2-{2-[(3R,6R)-1-{[4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-5-methyl-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314101
2-{2-[(3R,6R)-1-{[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314114
(2R)-1,1,1-Trifluoro-2-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314116
2-{2-[(3R,6R)-1-({2-[(1R)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314118
1,1,1-Trifluoro-2-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314125
2-{2-[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314126
2-{2-[(3R,6R)-1-({2-[(1S)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314129
[(2R,5R)-2-methyl-5-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314131
2-{1-[(3R,6R)-1-{[4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314177

Frequently Asked Questions

What is the IUPAC name of [3-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 [3-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314166) is [3-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 [3-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 [3-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)c1cccc(F)c1-n1nccn1.
What is the InChIKey of [3-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 XNZQTBFNRSXKKO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-13-7-8-14(27-24-11-17(25-27)20(2,3)30)12-26(13)19(29)15-5-4-6-16(21)18(15)28-22-9-10-23-28/h4-6,9-11,13-14,30H,7-8,12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[3-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 [3-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 121314166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).