1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H20F7N5O5S — CID 145136649

About 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 145136649) has the molecular formula C24H20F7N5O5S and a molecular weight of 623.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 145136649
• Molecular Formula: C24H20F7N5O5S
• Molecular Weight: 623.51 g/mol
• Exact Mass: 623.11
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OOC(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20F7N5O5S/c1-13-2-7-19(36(13)42(38,39)17-5-3-16(25)4-6-17)21(37)33-9-14-8-18(32-12-20(14)40-41-24(29,30)31)15-10-34-22(35-11-15)23(26,27)28/h3-6,8,10-13,19H,2,7,9H2,1H3,(H,33,37)
• InChIKey: VMVRMUSZAGIJCX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 145136649) is 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OOC(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VMVRMUSZAGIJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F7N5O5S/c1-13-2-7-19(36(13)42(38,39)17-5-3-16(25)4-6-17)21(37)33-9-14-8-18(32-12-20(14)40-41-24(29,30)31)15-10-34-22(35-11-15)23(26,27)28/h3-6,8,10-13,19H,2,7,9H2,1H3,(H,33,37).

What are the key properties of 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 623.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethylperoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145136649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).