(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C22H21F6N3O3S — CID 59715492

About (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 59715492) has the molecular formula C22H21F6N3O3S and a molecular weight of 521.48 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 59715492
• Molecular Formula: C22H21F6N3O3S
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.12
• IUPAC Name: (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CCC(F)(F)F)C(=O)NCC#N)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C22H21F6N3O3S/c1-35(33,34)17-8-6-15(7-9-17)14-2-4-16(5-3-14)19(22(26,27)28)31-18(10-11-21(23,24)25)20(32)30-13-12-29/h2-9,18-19,31H,10-11,13H2,1H3,(H,30,32)/t18-,19-/m0/s1
• InChIKey: CRGJGIZMYXDBDM-OALUTQOASA-N
• XLogP: 4.30
• TPSA: 99.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 59715492) is (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CCC(F)(F)F)C(=O)NCC#N)C(F)(F)F)cc2)cc1.

What is the InChIKey of (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is CRGJGIZMYXDBDM-OALUTQOASA-N. The full InChI is InChI=1S/C22H21F6N3O3S/c1-35(33,34)17-8-6-15(7-9-17)14-2-4-16(5-3-14)19(22(26,27)28)31-18(10-11-21(23,24)25)20(32)30-13-12-29/h2-9,18-19,31H,10-11,13H2,1H3,(H,30,32)/t18-,19-/m0/s1.

What are the key properties of (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 521.48 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 59715492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).