(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide

C26H31F4N5O — CID 155554760

About (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 155554760) has the molecular formula C26H31F4N5O and a molecular weight of 505.56 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 155554760
• Molecular Formula: C26H31F4N5O
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.25
• IUPAC Name: (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
• InChI: InChI=1S/C26H31F4N5O/c1-25(2,27)17-22(24(36)33-12-11-31)34-23(26(28,29)30)20-5-3-18(4-6-20)19-7-9-21(10-8-19)35-15-13-32-14-16-35/h3-10,22-23,32,34H,12-17H2,1-2H3,(H,33,36)/t22-,23-/m0/s1
• InChIKey: ZKEJUNBGGJXXPG-GOTSBHOMSA-N
• XLogP: 4.10
• TPSA: 80.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
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)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide (CID 155554760) is (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide.

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

The canonical SMILES for (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N.

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

The InChIKey is ZKEJUNBGGJXXPG-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31F4N5O/c1-25(2,27)17-22(24(36)33-12-11-31)34-23(26(28,29)30)20-5-3-18(4-6-20)19-7-9-21(10-8-19)35-15-13-32-14-16-35/h3-10,22-23,32,34H,12-17H2,1-2H3,(H,33,36)/t22-,23-/m0/s1.

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

(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 505.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 155554760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).