4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine

C41H34F3N5O5 — CID 163773517

About 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine

4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine (PubChem CID 163773517) has the molecular formula C41H34F3N5O5 and a molecular weight of 733.75 g/mol. Its IUPAC name is 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
• PubChem CID: 163773517
• Molecular Formula: C41H34F3N5O5
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.25
• IUPAC Name: 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
• SMILES: NCc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1.Oc1ccc(-c2nc(-c3ccc(OC4CCCC4)cc3)no2)cc1
• InChI: InChI=1S/C22H16F3N3O2.C19H18N2O3/c23-22(24,25)17-7-11-19(12-8-17)29-18-9-5-15(6-10-18)20-27-21(30-28-20)16-3-1-14(13-26)2-4-16;22-15-9-5-14(6-10-15)19-20-18(21-24-19)13-7-11-17(12-8-13)23-16-3-1-2-4-16/h1-12H,13,26H2;5-12,16,22H,1-4H2
• InChIKey: MILAJWIDODYIDC-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?

The IUPAC name of 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine (CID 163773517) is 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

What is the SMILES notation for 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?

The canonical SMILES for 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine is NCc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1.Oc1ccc(-c2nc(-c3ccc(OC4CCCC4)cc3)no2)cc1.

What is the InChIKey of 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?

The InChIKey is MILAJWIDODYIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2.C19H18N2O3/c23-22(24,25)17-7-11-19(12-8-17)29-18-9-5-15(6-10-18)20-27-21(30-28-20)16-3-1-14(13-26)2-4-16;22-15-9-5-14(6-10-15)19-20-18(21-24-19)13-7-11-17(12-8-13)23-16-3-1-2-4-16/h1-12H,13,26H2;5-12,16,22H,1-4H2.

What are the key properties of 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?

4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine has a molecular weight of 733.75 g/mol, XLogP of 10.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 163773517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).