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

C19H19F3N6O3 — CID 91891855

IUPAC[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCCc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C19H19F3N6O3/c1-2-16-23-17(31-25-16)15-11-28(26-24-15)13-7-9-27(10-8-13)18(29)12-3-5-14(6-4-12)30-19(20,21)22/h3-6,11,13H,2,7-10H2,1H3
InChIKeyUUUSLESBIFCCNA-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.27
Rot. Bonds5

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

[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 91891855) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID91891855
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCCc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C19H19F3N6O3/c1-2-16-23-17(31-25-16)15-11-28(26-24-15)13-7-9-27(10-8-13)18(29)12-3-5-14(6-4-12)30-19(20,21)22/h3-6,11,13H,2,7-10H2,1H3
InChIKeyUUUSLESBIFCCNA-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 91891855) is [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CCc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1.
What is the InChIKey of [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is UUUSLESBIFCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-2-16-23-17(31-25-16)15-11-28(26-24-15)13-7-9-27(10-8-13)18(29)12-3-5-14(6-4-12)30-19(20,21)22/h3-6,11,13H,2,7-10H2,1H3.
What are the key properties of [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 436.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91891855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).