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

C21H26FN7O2 — CID 121314101

IUPAC[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccc(F)cc3-n3nccn3)C2)nc1C(C)(C)O
InChIInChI=1S/C21H26FN7O2/c1-13-5-7-16(28-25-14(2)19(26-28)21(3,4)31)12-27(13)20(30)17-8-6-15(22)11-18(17)29-23-9-10-24-29/h6,8-11,13,16,31H,5,7,12H2,1-4H3/t13-,16-/m1/s1
InChIKeyAWJSHQIMIOWWNF-CZUORRHYSA-N
MW427.48 g/mol
LogP2.40
Rot. Bonds4

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

[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314101) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314101
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccc(F)cc3-n3nccn3)C2)nc1C(C)(C)O
InChIInChI=1S/C21H26FN7O2/c1-13-5-7-16(28-25-14(2)19(26-28)21(3,4)31)12-27(13)20(30)17-8-6-15(22)11-18(17)29-23-9-10-24-29/h6,8-11,13,16,31H,5,7,12H2,1-4H3/t13-,16-/m1/s1
InChIKeyAWJSHQIMIOWWNF-CZUORRHYSA-N
XLogP2.40
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314101) is [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is Cc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccc(F)cc3-n3nccn3)C2)nc1C(C)(C)O.
What is the InChIKey of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is AWJSHQIMIOWWNF-CZUORRHYSA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-13-5-7-16(28-25-14(2)19(26-28)21(3,4)31)12-27(13)20(30)17-8-6-15(22)11-18(17)29-23-9-10-24-29/h6,8-11,13,16,31H,5,7,12H2,1-4H3/t13-,16-/m1/s1.
What are the key properties of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 427.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).