1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C23H19F6N5O3S — CID 4271518

About 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 4271518) has the molecular formula C23H19F6N5O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 4271518
• Molecular Formula: C23H19F6N5O3S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.11
• IUPAC Name: 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: COc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)c1
• InChI: InChI=1S/C23H19F6N5O3S/c1-37-16-5-2-4-12(8-16)19-32-33-20(38-19)31-18(35)17-6-3-7-34(17)21(36)30-15-10-13(22(24,25)26)9-14(11-15)23(27,28)29/h2,4-5,8-11,17H,3,6-7H2,1H3,(H,30,36)(H,31,33,35)
• InChIKey: HJMNSXOJYCOBPF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 4271518) is 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

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

The canonical SMILES for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is COc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)c1.

What is the InChIKey of 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is HJMNSXOJYCOBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O3S/c1-37-16-5-2-4-12(8-16)19-32-33-20(38-19)31-18(35)17-6-3-7-34(17)21(36)30-15-10-13(22(24,25)26)9-14(11-15)23(27,28)29/h2,4-5,8-11,17H,3,6-7H2,1H3,(H,30,36)(H,31,33,35).

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

1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 559.49 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 4271518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).