2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid

C44H36F8N10O5S2 — CID 161274323

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (PubChem CID 161274323) has the molecular formula C44H36F8N10O5S2 and a molecular weight of 1000.95 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 161274323
• Molecular Formula: C44H36F8N10O5S2
• Molecular Weight: 1000.95 g/mol
• Exact Mass: 1000.22
• IUPAC Name: 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(CN)c1csc(-c2ccc(F)cc2)n1.CC(C)(CNC(=O)c1cncc(-c2noc(C(F)(F)F)n2)c1)c1csc(-c2ccc(F)cc2)n1.O=C(O)c1cncc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C22H17F4N5O2S.C13H15FN2S.C9H4F3N3O3/c1-21(2,16-10-34-19(29-16)12-3-5-15(23)6-4-12)11-28-18(32)14-7-13(8-27-9-14)17-30-20(33-31-17)22(24,25)26;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;10-9(11,12)8-14-6(15-18-8)4-1-5(7(16)17)3-13-2-4/h3-10H,11H2,1-2H3,(H,28,32);3-7H,8,15H2,1-2H3;1-3H,(H,16,17)
• InChIKey: VEFSZSSOGMVOSS-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 221.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.95
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (CID 161274323) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is CC(C)(CN)c1csc(-c2ccc(F)cc2)n1.CC(C)(CNC(=O)c1cncc(-c2noc(C(F)(F)F)n2)c1)c1csc(-c2ccc(F)cc2)n1.O=C(O)c1cncc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

The InChIKey is VEFSZSSOGMVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2S.C13H15FN2S.C9H4F3N3O3/c1-21(2,16-10-34-19(29-16)12-3-5-15(23)6-4-12)11-28-18(32)14-7-13(8-27-9-14)17-30-20(33-31-17)22(24,25)26;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;10-9(11,12)8-14-6(15-18-8)4-1-5(7(16)17)3-13-2-4/h3-10H,11H2,1-2H3,(H,28,32);3-7H,8,15H2,1-2H3;1-3H,(H,16,17).

What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid has a molecular weight of 1000.95 g/mol, XLogP of 10.15, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropan-1-amine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161274323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).