2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C47H39F8N7O5S2 — CID 158860946

About 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 158860946) has the molecular formula C47H39F8N7O5S2 and a molecular weight of 997.99 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 158860946
• Molecular Formula: C47H39F8N7O5S2
• Molecular Weight: 997.99 g/mol
• Exact Mass: 997.23
• IUPAC Name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: CC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2ccc(F)cc2)cs1.CC(C)(CN)c1nc(-c2ccc(F)cc2)cs1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C24H19F4N3O2S.C13H15FN2S.C10H5F3N2O3/c1-23(2,22-29-18(13-34-22)14-6-8-17(25)9-7-14)11-10-19(32)15-4-3-5-16(12-15)20-30-21(33-31-20)24(26,27)28;1-13(2,8-15)12-16-11(7-17-12)9-3-5-10(14)6-4-9;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h3-9,12-13H,10-11H2,1-2H3;3-7H,8,15H2,1-2H3;1-4H,(H,16,17)
• InChIKey: JAQKJCXIBOHNLE-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 184.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.99
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 158860946) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is CC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2ccc(F)cc2)cs1.CC(C)(CN)c1nc(-c2ccc(F)cc2)cs1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is JAQKJCXIBOHNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O2S.C13H15FN2S.C10H5F3N2O3/c1-23(2,22-29-18(13-34-22)14-6-8-17(25)9-7-14)11-10-19(32)15-4-3-5-16(12-15)20-30-21(33-31-20)24(26,27)28;1-13(2,8-15)12-16-11(7-17-12)9-3-5-10(14)6-4-9;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h3-9,12-13H,10-11H2,1-2H3;3-7H,8,15H2,1-2H3;1-4H,(H,16,17).

What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 997.99 g/mol, XLogP of 12.60, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 158860946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).