6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide

C26H33ClF3N3O4 — CID 167601943

About 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide

6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide (PubChem CID 167601943) has the molecular formula C26H33ClF3N3O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide
• PubChem CID: 167601943
• Molecular Formula: C26H33ClF3N3O4
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.21
• IUPAC Name: 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide
• SMILES: CC(C)CC(CC(=O)C(C)(C)C(O)(c1ccc(Cl)cc1)C(F)(F)F)C(=O)NC(C#N)CC1CCNC1=O
• InChI: InChI=1S/C26H33ClF3N3O4/c1-15(2)11-17(23(36)33-20(14-31)12-16-9-10-32-22(16)35)13-21(34)24(3,4)25(37,26(28,29)30)18-5-7-19(27)8-6-18/h5-8,15-17,20,37H,9-13H2,1-4H3,(H,32,35)(H,33,36)
• InChIKey: JVZYBLPVNGOIOE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide?

The IUPAC name of 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide (CID 167601943) is 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide.

What is the SMILES notation for 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide?

The canonical SMILES for 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide is CC(C)CC(CC(=O)C(C)(C)C(O)(c1ccc(Cl)cc1)C(F)(F)F)C(=O)NC(C#N)CC1CCNC1=O.

What is the InChIKey of 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide?

The InChIKey is JVZYBLPVNGOIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O4/c1-15(2)11-17(23(36)33-20(14-31)12-16-9-10-32-22(16)35)13-21(34)24(3,4)25(37,26(28,29)30)18-5-7-19(27)8-6-18/h5-8,15-17,20,37H,9-13H2,1-4H3,(H,32,35)(H,33,36).

What are the key properties of 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide?

6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide has a molecular weight of 544.01 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-7,7,7-trifluoro-6-hydroxy-5,5-dimethyl-2-(2-methylpropyl)-4-oxoheptanamide is sourced from PubChem (CID 167601943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).