(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide

C25H36F3N5O3 — CID 87345176

About (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide (PubChem CID 87345176) has the molecular formula C25H36F3N5O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide
• PubChem CID: 87345176
• Molecular Formula: C25H36F3N5O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.28
• IUPAC Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(c1ccc(C(=O)N2CCN(CC(C)(C)O)CC2)cc1)C(F)(F)F)C(=O)NCC#N
• InChI: InChI=1S/C25H36F3N5O3/c1-17(2)15-20(22(34)30-10-9-29)31-21(25(26,27)28)18-5-7-19(8-6-18)23(35)33-13-11-32(12-14-33)16-24(3,4)36/h5-8,17,20-21,31,36H,10-16H2,1-4H3,(H,30,34)/t20-,21?/m0/s1
• InChIKey: IOSTYXHYEIOEML-BGERDNNASA-N
• XLogP: 2.46
• TPSA: 108.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide (CID 87345176) is (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide.

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

The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](NC(c1ccc(C(=O)N2CCN(CC(C)(C)O)CC2)cc1)C(F)(F)F)C(=O)NCC#N.

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

The InChIKey is IOSTYXHYEIOEML-BGERDNNASA-N. The full InChI is InChI=1S/C25H36F3N5O3/c1-17(2)15-20(22(34)30-10-9-29)31-21(25(26,27)28)18-5-7-19(8-6-18)23(35)33-13-11-32(12-14-33)16-24(3,4)36/h5-8,17,20-21,31,36H,10-16H2,1-4H3,(H,30,34)/t20-,21?/m0/s1.

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 511.59 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 87345176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).