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

C18H17F3N6O3 — CID 91891807

IUPAC[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C18H17F3N6O3/c1-11-22-16(30-24-11)15-10-27(25-23-15)13-6-8-26(9-7-13)17(28)12-2-4-14(5-3-12)29-18(19,20)21/h2-5,10,13H,6-9H2,1H3
InChIKeyKXPREKIQYMHVRX-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.01
Rot. Bonds4

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

[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 91891807) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID91891807
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1
InChIInChI=1S/C18H17F3N6O3/c1-11-22-16(30-24-11)15-10-27(25-23-15)13-6-8-26(9-7-13)17(28)12-2-4-14(5-3-12)29-18(19,20)21/h2-5,10,13H,6-9H2,1H3
InChIKeyKXPREKIQYMHVRX-UHFFFAOYSA-N
XLogP3.01
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 91891807) is [4-[4-(3-methyl-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-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is Cc1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1.
What is the InChIKey of [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is KXPREKIQYMHVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-11-22-16(30-24-11)15-10-27(25-23-15)13-6-8-26(9-7-13)17(28)12-2-4-14(5-3-12)29-18(19,20)21/h2-5,10,13H,6-9H2,1H3.
What are the key properties of [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 422.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91891807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).