1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C26H32F3N5O3 — CID 58002145

About 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 58002145) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
• PubChem CID: 58002145
• Molecular Formula: C26H32F3N5O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.25
• IUPAC Name: 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
• SMILES: COCC(C)(C)c1noc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)n1
• InChI: InChI=1S/C26H32F3N5O3/c1-25(2,16-36-3)23-31-22(37-32-23)20-12-19(18-4-6-21(7-5-18)26(27,28)29)14-34(15-20)24(35)33-10-8-17(13-30)9-11-33/h4-7,17,19-20H,8-12,14-16H2,1-3H3
• InChIKey: XOZALJVBHQLLKM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 95.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 58002145) is 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is COCC(C)(C)c1noc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCC(C#N)CC3)C2)n1.

What is the InChIKey of 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?

The InChIKey is XOZALJVBHQLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-25(2,16-36-3)23-31-22(37-32-23)20-12-19(18-4-6-21(7-5-18)26(27,28)29)14-34(15-20)24(35)33-10-8-17(13-30)9-11-33/h4-7,17,19-20H,8-12,14-16H2,1-3H3.

What are the key properties of 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?

1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 519.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 58002145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).