1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

C26H25ClF3N3O4 — CID 21306533

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (PubChem CID 21306533) has the molecular formula C26H25ClF3N3O4 and a molecular weight of 535.95 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• PubChem CID: 21306533
• Molecular Formula: C26H25ClF3N3O4
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.15
• IUPAC Name: 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• SMILES: Cc1nnc(-c2cc3c(OCC(O)CN4CCC(c5ccc(Cl)c(C(F)(F)F)c5)CC4)cccc3o2)o1
• InChI: InChI=1S/C26H25ClF3N3O4/c1-15-31-32-25(36-15)24-12-19-22(3-2-4-23(19)37-24)35-14-18(34)13-33-9-7-16(8-10-33)17-5-6-21(27)20(11-17)26(28,29)30/h2-6,11-12,16,18,34H,7-10,13-14H2,1H3
• InChIKey: JYCUEDNSPJJFOV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 84.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (CID 21306533) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is Cc1nnc(-c2cc3c(OCC(O)CN4CCC(c5ccc(Cl)c(C(F)(F)F)c5)CC4)cccc3o2)o1.

What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The InChIKey is JYCUEDNSPJJFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O4/c1-15-31-32-25(36-15)24-12-19-22(3-2-4-23(19)37-24)35-14-18(34)13-33-9-7-16(8-10-33)17-5-6-21(27)20(11-17)26(28,29)30/h2-6,11-12,16,18,34H,7-10,13-14H2,1H3.

What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol has a molecular weight of 535.95 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 21306533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).