(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide

C23H26F3N3OS — CID 87345649

About (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 87345649) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 87345649
• Molecular Formula: C23H26F3N3OS
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.17
• IUPAC Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CSc1ccc(-c2cccc(C(N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C23H26F3N3OS/c1-15(2)13-20(22(30)28-12-11-27)29-21(23(24,25)26)18-6-4-5-17(14-18)16-7-9-19(31-3)10-8-16/h4-10,14-15,20-21,29H,12-13H2,1-3H3,(H,28,30)/t20-,21?/m0/s1
• InChIKey: LYJMUUOJKKGVGR-BGERDNNASA-N
• XLogP: 5.32
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide (CID 87345649) is (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide is CSc1ccc(-c2cccc(C(N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)c2)cc1.

What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is LYJMUUOJKKGVGR-BGERDNNASA-N. The full InChI is InChI=1S/C23H26F3N3OS/c1-15(2)13-20(22(30)28-12-11-27)29-21(23(24,25)26)18-6-4-5-17(14-18)16-7-9-19(31-3)10-8-16/h4-10,14-15,20-21,29H,12-13H2,1-3H3,(H,28,30)/t20-,21?/m0/s1.

What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide?

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 449.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 87345649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).