[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid

C46H52F8N10O7 — CID 159554096

About [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid

[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid (PubChem CID 159554096) has the molecular formula C46H52F8N10O7 and a molecular weight of 1008.97 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid
• PubChem CID: 159554096
• Molecular Formula: C46H52F8N10O7
• Molecular Weight: 1008.97 g/mol
• Exact Mass: 1008.39
• IUPAC Name: [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid
• SMILES: CN1CCC(CN)(c2coc(-c3ccc(F)cc3)n2)CC1.CN1CCC(CNC(=O)CCCc2noc(C(F)(F)F)n2)(c2coc(-c3ccc(F)cc3)n2)CC1.O=C(O)CCCc1noc(C(F)(F)F)n1
• InChI: InChI=1S/C23H25F4N5O3.C16H20FN3O.C7H7F3N2O3/c1-32-11-9-22(10-12-32,17-13-34-20(29-17)15-5-7-16(24)8-6-15)14-28-19(33)4-2-3-18-30-21(35-31-18)23(25,26)27;1-20-8-6-16(11-18,7-9-20)14-10-21-15(19-14)12-2-4-13(17)5-3-12;8-7(9,10)6-11-4(12-15-6)2-1-3-5(13)14/h5-8,13H,2-4,9-12,14H2,1H3,(H,28,33);2-5,10H,6-9,11,18H2,1H3;1-3H2,(H,13,14)
• InChIKey: MFTRBQHIMYCZEK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 228.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.97
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid?

The IUPAC name of [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid (CID 159554096) is [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid.

What is the SMILES notation for [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid?

The canonical SMILES for [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid is CN1CCC(CN)(c2coc(-c3ccc(F)cc3)n2)CC1.CN1CCC(CNC(=O)CCCc2noc(C(F)(F)F)n2)(c2coc(-c3ccc(F)cc3)n2)CC1.O=C(O)CCCc1noc(C(F)(F)F)n1.

What is the InChIKey of [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid?

The InChIKey is MFTRBQHIMYCZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O3.C16H20FN3O.C7H7F3N2O3/c1-32-11-9-22(10-12-32,17-13-34-20(29-17)15-5-7-16(24)8-6-15)14-28-19(33)4-2-3-18-30-21(35-31-18)23(25,26)27;1-20-8-6-16(11-18,7-9-20)14-10-21-15(19-14)12-2-4-13(17)5-3-12;8-7(9,10)6-11-4(12-15-6)2-1-3-5(13)14/h5-8,13H,2-4,9-12,14H2,1H3,(H,28,33);2-5,10H,6-9,11,18H2,1H3;1-3H2,(H,13,14).

What are the key properties of [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid?

[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid has a molecular weight of 1008.97 g/mol, XLogP of 7.88, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methanamine;N-[[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1-methylpiperidin-4-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanamide;4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoic acid is sourced from PubChem (CID 159554096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).