N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide

C20H17ClF4N6O3 — CID 154685475

About N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide

N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide (PubChem CID 154685475) has the molecular formula C20H17ClF4N6O3 and a molecular weight of 500.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
• PubChem CID: 154685475
• Molecular Formula: C20H17ClF4N6O3
• Molecular Weight: 500.84 g/mol
• Exact Mass: 500.10
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC(CC(F)(F)F)c2cn[nH]n2)cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C20H17ClF4N6O3/c1-9-11(8-31(2)16(9)18(33)27-10-3-4-13(22)12(21)5-10)17(32)19(34)28-14(6-20(23,24)25)15-7-26-30-29-15/h3-5,7-8,14H,6H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30)
• InChIKey: JTRUCWBHJOZXEF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.84
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide (CID 154685475) is N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NC(CC(F)(F)F)c2cn[nH]n2)cn(C)c1C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

The InChIKey is JTRUCWBHJOZXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N6O3/c1-9-11(8-31(2)16(9)18(33)27-10-3-4-13(22)12(21)5-10)17(32)19(34)28-14(6-20(23,24)25)15-7-26-30-29-15/h3-5,7-8,14H,6H2,1-2H3,(H,27,33)(H,28,34)(H,26,29,30).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide?

N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide has a molecular weight of 500.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 154685475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).