1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C19H19F3N6O3 — CID 91891798

IUPAC1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1noc(-c2cn(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C19H19F3N6O3/c1-12-23-18(31-25-12)16-11-28(26-24-16)14-6-8-27(9-7-14)17(29)10-13-2-4-15(5-3-13)30-19(20,21)22/h2-5,11,14H,6-10H2,1H3
InChIKeyXUWXKJOMWKEMJJ-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.94
Rot. Bonds5

About 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 91891798) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID91891798
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1noc(-c2cn(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C19H19F3N6O3/c1-12-23-18(31-25-12)16-11-28(26-24-16)14-6-8-27(9-7-14)17(29)10-13-2-4-15(5-3-13)30-19(20,21)22/h2-5,11,14H,6-10H2,1H3
InChIKeyXUWXKJOMWKEMJJ-UHFFFAOYSA-N
XLogP2.94
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 91891798) is 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Cc1noc(-c2cn(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nn2)n1.
What is the InChIKey of 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is XUWXKJOMWKEMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-12-23-18(31-25-12)16-11-28(26-24-16)14-6-8-27(9-7-14)17(29)10-13-2-4-15(5-3-13)30-19(20,21)22/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 436.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 91891798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).