(4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide

C21H26F5N5O4S — CID 162613423

About (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide

(4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 162613423) has the molecular formula C21H26F5N5O4S and a molecular weight of 539.53 g/mol. Its IUPAC name is (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 162613423
• Molecular Formula: C21H26F5N5O4S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.16
• IUPAC Name: (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: C=N/C=C(/O)CC(NC(=O)C1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1)N(C)/C(=N/C)C(F)(F)F
• InChI: InChI=1S/C21H26F5N5O4S/c1-12-16(23)10-17(31(12)36(34,35)15-7-5-13(22)6-8-15)19(33)29-18(9-14(32)11-27-2)30(4)20(28-3)21(24,25)26/h5-8,11-12,16-18,32H,2,9-10H2,1,3-4H3,(H,29,33)/b14-11+,28-20+/t12-,16+,17?,18?/m0/s1
• InChIKey: NTRPLAANRIIHSJ-AXWUNBCOSA-N
• XLogP: 2.77
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide (CID 162613423) is (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide is C=N/C=C(/O)CC(NC(=O)C1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1)N(C)/C(=N/C)C(F)(F)F.

What is the InChIKey of (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is NTRPLAANRIIHSJ-AXWUNBCOSA-N. The full InChI is InChI=1S/C21H26F5N5O4S/c1-12-16(23)10-17(31(12)36(34,35)15-7-5-13(22)6-8-15)19(33)29-18(9-14(32)11-27-2)30(4)20(28-3)21(24,25)26/h5-8,11-12,16-18,32H,2,9-10H2,1,3-4H3,(H,29,33)/b14-11+,28-20+/t12-,16+,17?,18?/m0/s1.

What are the key properties of (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide?

(4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 539.53 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-3-hydroxy-4-(methylideneamino)-1-[methyl-[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]but-3-enyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162613423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).