(E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide

C26H33F3N2O5S — CID 25208886

About (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide

(E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide (PubChem CID 25208886) has the molecular formula C26H33F3N2O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide
• PubChem CID: 25208886
• Molecular Formula: C26H33F3N2O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.21
• IUPAC Name: (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)C(F)(F)F)cc1
• InChI: InChI=1S/C26H33F3N2O5S/c1-18(2)16-31(37(34,35)22-12-10-21(36-4)11-13-22)17-24(32)23(15-20-8-6-5-7-9-20)30-25(33)14-19(3)26(27,28)29/h5-14,18,23-24,32H,15-17H2,1-4H3,(H,30,33)/b19-14+/t23-,24+/m0/s1
• InChIKey: YRHITVXBVIHFSC-TVKFJPDASA-N
• XLogP: 3.94
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide?

The IUPAC name of (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide (CID 25208886) is (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide.

What is the SMILES notation for (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide?

The canonical SMILES for (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C(\C)C(F)(F)F)cc1.

What is the InChIKey of (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide?

The InChIKey is YRHITVXBVIHFSC-TVKFJPDASA-N. The full InChI is InChI=1S/C26H33F3N2O5S/c1-18(2)16-31(37(34,35)22-12-10-21(36-4)11-13-22)17-24(32)23(15-20-8-6-5-7-9-20)30-25(33)14-19(3)26(27,28)29/h5-14,18,23-24,32H,15-17H2,1-4H3,(H,30,33)/b19-14+/t23-,24+/m0/s1.

What are the key properties of (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide?

(E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide has a molecular weight of 542.62 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 25208886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).