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

C21H25FN6O3 — CID 121314133

IUPAC[4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nc(-c2cc(F)ccc2C(=O)N2C[C@H](n3ncc(C(C)(C)O)n3)CC[C@H]2C)no1
InChIInChI=1S/C21H25FN6O3/c1-12-5-7-15(28-23-10-18(25-28)21(3,4)30)11-27(12)20(29)16-8-6-14(22)9-17(16)19-24-13(2)31-26-19/h6,8-10,12,15,30H,5,7,11H2,1-4H3/t12-,15-/m1/s1
InChIKeyVAKQLPHTEDSMCT-IUODEOHRSA-N
MW428.47 g/mol
LogP2.87
Rot. Bonds4

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

[4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314133) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314133
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name[4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nc(-c2cc(F)ccc2C(=O)N2C[C@H](n3ncc(C(C)(C)O)n3)CC[C@H]2C)no1
InChIInChI=1S/C21H25FN6O3/c1-12-5-7-15(28-23-10-18(25-28)21(3,4)30)11-27(12)20(29)16-8-6-14(22)9-17(16)19-24-13(2)31-26-19/h6,8-10,12,15,30H,5,7,11H2,1-4H3/t12-,15-/m1/s1
InChIKeyVAKQLPHTEDSMCT-IUODEOHRSA-N
XLogP2.87
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314133) is [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is Cc1nc(-c2cc(F)ccc2C(=O)N2C[C@H](n3ncc(C(C)(C)O)n3)CC[C@H]2C)no1.
What is the InChIKey of [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is VAKQLPHTEDSMCT-IUODEOHRSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-12-5-7-15(28-23-10-18(25-28)21(3,4)30)11-27(12)20(29)16-8-6-14(22)9-17(16)19-24-13(2)31-26-19/h6,8-10,12,15,30H,5,7,11H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 428.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).