(7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone

C24H20F3N3O4 — CID 121069100

IUPAC(7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CCCC(c4nnc(-c5ccc(C(F)(F)F)cc5)o4)C3)oc12
InChIInChI=1S/C24H20F3N3O4/c1-32-18-6-2-4-15-12-19(33-20(15)18)23(31)30-11-3-5-16(13-30)22-29-28-21(34-22)14-7-9-17(10-8-14)24(25,26)27/h2,4,6-10,12,16H,3,5,11,13H2,1H3
InChIKeyPTVMISRVBNHAHX-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.53
Rot. Bonds4

About (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone

(7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 121069100) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
PubChem CID121069100
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name(7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CCCC(c4nnc(-c5ccc(C(F)(F)F)cc5)o4)C3)oc12
InChIInChI=1S/C24H20F3N3O4/c1-32-18-6-2-4-15-12-19(33-20(15)18)23(31)30-11-3-5-16(13-30)22-29-28-21(34-22)14-7-9-17(10-8-14)24(25,26)27/h2,4,6-10,12,16H,3,5,11,13H2,1H3
InChIKeyPTVMISRVBNHAHX-UHFFFAOYSA-N
XLogP5.53
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone (CID 121069100) is (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is COc1cccc2cc(C(=O)N3CCCC(c4nnc(-c5ccc(C(F)(F)F)cc5)o4)C3)oc12.
What is the InChIKey of (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is PTVMISRVBNHAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-32-18-6-2-4-15-12-19(33-20(15)18)23(31)30-11-3-5-16(13-30)22-29-28-21(34-22)14-7-9-17(10-8-14)24(25,26)27/h2,4,6-10,12,16H,3,5,11,13H2,1H3.
What are the key properties of (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone?
(7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 471.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-benzofuran-2-yl)-[3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 121069100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).