1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide

C22H21FN4O2S — CID 75554224

IUPAC1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCc1csc(-c2ccccc2)n1)C1CCCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H21FN4O2S/c23-16-8-4-9-17(12-16)26-22(29)27-11-5-10-19(27)20(28)24-13-18-14-30-21(25-18)15-6-2-1-3-7-15/h1-4,6-9,12,14,19H,5,10-11,13H2,(H,24,28)(H,26,29)
InChIKeyHWZUMSPKPUSLBB-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.26
Rot. Bonds5

About 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide

1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 75554224) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID75554224
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCc1csc(-c2ccccc2)n1)C1CCCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H21FN4O2S/c23-16-8-4-9-17(12-16)26-22(29)27-11-5-10-19(27)20(28)24-13-18-14-30-21(25-18)15-6-2-1-3-7-15/h1-4,6-9,12,14,19H,5,10-11,13H2,(H,24,28)(H,26,29)
InChIKeyHWZUMSPKPUSLBB-UHFFFAOYSA-N
XLogP4.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide (CID 75554224) is 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide is O=C(NCc1csc(-c2ccccc2)n1)C1CCCN1C(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is HWZUMSPKPUSLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-16-8-4-9-17(12-16)26-22(29)27-11-5-10-19(27)20(28)24-13-18-14-30-21(25-18)15-6-2-1-3-7-15/h1-4,6-9,12,14,19H,5,10-11,13H2,(H,24,28)(H,26,29).
What are the key properties of 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide?
1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluorophenyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 75554224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).