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

C18H18F2N6O2 — CID 91891845

IUPAC(3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCCc1noc(-c2cn(C3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nn2)n1
InChIInChI=1S/C18H18F2N6O2/c1-2-16-21-17(28-23-16)15-10-26(24-22-15)12-5-7-25(8-6-12)18(27)11-3-4-13(19)14(20)9-11/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyOPUJQHCEWJDTFF-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.65
Rot. Bonds4

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

(3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91891845) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91891845
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name(3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCCc1noc(-c2cn(C3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nn2)n1
InChIInChI=1S/C18H18F2N6O2/c1-2-16-21-17(28-23-16)15-10-26(24-22-15)12-5-7-25(8-6-12)18(27)11-3-4-13(19)14(20)9-11/h3-4,9-10,12H,2,5-8H2,1H3
InChIKeyOPUJQHCEWJDTFF-UHFFFAOYSA-N
XLogP2.65
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91891845) is (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is CCc1noc(-c2cn(C3CCN(C(=O)c4ccc(F)c(F)c4)CC3)nn2)n1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is OPUJQHCEWJDTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-2-16-21-17(28-23-16)15-10-26(24-22-15)12-5-7-25(8-6-12)18(27)11-3-4-13(19)14(20)9-11/h3-4,9-10,12H,2,5-8H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 388.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91891845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).