1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C21H19F2N5O2S — CID 42764745

About 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42764745) has the molecular formula C21H19F2N5O2S and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 42764745
• Molecular Formula: C21H19F2N5O2S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: Cc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccc(F)c(F)c3)s2)c1
• InChI: InChI=1S/C21H19F2N5O2S/c1-12-4-2-5-13(10-12)19-26-27-20(31-19)25-18(29)17-6-3-9-28(17)21(30)24-14-7-8-15(22)16(23)11-14/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3,(H,24,30)(H,25,27,29)
• InChIKey: VYYMRJMROMRURG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 42764745) is 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3ccc(F)c(F)c3)s2)c1.

What is the InChIKey of 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is VYYMRJMROMRURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S/c1-12-4-2-5-13(10-12)19-26-27-20(31-19)25-18(29)17-6-3-9-28(17)21(30)24-14-7-8-15(22)16(23)11-14/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3,(H,24,30)(H,25,27,29).

What are the key properties of 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?

1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42764745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).