ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane

C30H31F6N5O — CID 178128061

About ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane

ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane (PubChem CID 178128061) has the molecular formula C30H31F6N5O and a molecular weight of 591.60 g/mol. Its IUPAC name is ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane.

Molecular Properties

• Compound Name: ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane
• PubChem CID: 178128061
• Molecular Formula: C30H31F6N5O
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.24
• IUPAC Name: ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane
• SMILES: C.C#Cc1ccc(-c2nc(CN3CCC(c4ncc(-c5ccc(C(F)(F)F)cc5)[nH]4)CC3)no2)cc1C(F)(F)F.CC
• InChI: InChI=1S/C27H21F6N5O.C2H6.CH4/c1-2-16-3-4-19(13-21(16)27(31,32)33)25-36-23(37-39-25)15-38-11-9-18(10-12-38)24-34-14-22(35-24)17-5-7-20(8-6-17)26(28,29)30;1-2;/h1,3-8,13-14,18H,9-12,15H2,(H,34,35);1-2H3;1H4
• InChIKey: AFEJKRICKDXTKK-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane?

The IUPAC name of ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane (CID 178128061) is ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane.

What is the SMILES notation for ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane?

The canonical SMILES for ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane is C.C#Cc1ccc(-c2nc(CN3CCC(c4ncc(-c5ccc(C(F)(F)F)cc5)[nH]4)CC3)no2)cc1C(F)(F)F.CC.

What is the InChIKey of ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane?

The InChIKey is AFEJKRICKDXTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N5O.C2H6.CH4/c1-2-16-3-4-19(13-21(16)27(31,32)33)25-36-23(37-39-25)15-38-11-9-18(10-12-38)24-34-14-22(35-24)17-5-7-20(8-6-17)26(28,29)30;1-2;/h1,3-8,13-14,18H,9-12,15H2,(H,34,35);1-2H3;1H4.

What are the key properties of ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane?

ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane has a molecular weight of 591.60 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[4-ethynyl-3-(trifluoromethyl)phenyl]-3-[[4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole;methane is sourced from PubChem (CID 178128061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).