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

C21H19F2N3O3 — CID 3225971

IUPAC(2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1
InChIInChI=1S/C21H19F2N3O3/c1-28-16-6-2-4-13(10-16)19-24-20(29-25-19)14-5-3-9-26(12-14)21(27)17-8-7-15(22)11-18(17)23/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3
InChIKeyKQBHBIDMCKXBNT-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.04
Rot. Bonds4

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

(2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3225971) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3225971
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1
InChIInChI=1S/C21H19F2N3O3/c1-28-16-6-2-4-13(10-16)19-24-20(29-25-19)14-5-3-9-26(12-14)21(27)17-8-7-15(22)11-18(17)23/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3
InChIKeyKQBHBIDMCKXBNT-UHFFFAOYSA-N
XLogP4.04
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3225971) is (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is COc1cccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)c1.
What is the InChIKey of (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is KQBHBIDMCKXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-28-16-6-2-4-13(10-16)19-24-20(29-25-19)14-5-3-9-26(12-14)21(27)17-8-7-15(22)11-18(17)23/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3.
What are the key properties of (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 399.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3225971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).