1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C15H12ClF3N4O3S — CID 55636737

About 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 55636737) has the molecular formula C15H12ClF3N4O3S and a molecular weight of 420.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 55636737
• Molecular Formula: C15H12ClF3N4O3S
• Molecular Weight: 420.80 g/mol
• Exact Mass: 420.03
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: COc1ccc(Cl)cc1N1CC(C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O
• InChI: InChI=1S/C15H12ClF3N4O3S/c1-26-10-3-2-8(16)5-9(10)23-6-7(4-11(23)24)12(25)20-14-22-21-13(27-14)15(17,18)19/h2-3,5,7H,4,6H2,1H3,(H,20,22,25)
• InChIKey: RUQLZZANOMQNPC-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.80
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 55636737) is 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is COc1ccc(Cl)cc1N1CC(C(=O)Nc2nnc(C(F)(F)F)s2)CC1=O.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is RUQLZZANOMQNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3S/c1-26-10-3-2-8(16)5-9(10)23-6-7(4-11(23)24)12(25)20-14-22-21-13(27-14)15(17,18)19/h2-3,5,7H,4,6H2,1H3,(H,20,22,25).

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 420.80 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55636737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).