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

C22H30F3N5O2 — CID 58773303

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide (PubChem CID 58773303) has the molecular formula C22H30F3N5O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 58773303
• Molecular Formula: C22H30F3N5O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.24
• IUPAC Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(c1ccc(C(=O)N2CCN(C)CC2)cc1)C(F)(F)F)C(=O)NCC#N
• InChI: InChI=1S/C22H30F3N5O2/c1-15(2)14-18(20(31)27-9-8-26)28-19(22(23,24)25)16-4-6-17(7-5-16)21(32)30-12-10-29(3)11-13-30/h4-7,15,18-19,28H,9-14H2,1-3H3,(H,27,31)/t18-,19?/m0/s1
• InChIKey: CYBBAMXEAGSMEN-OYKVQYDMSA-N
• XLogP: 2.32
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	2.32
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)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide (CID 58773303) is (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](NC(c1ccc(C(=O)N2CCN(C)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-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is CYBBAMXEAGSMEN-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H30F3N5O2/c1-15(2)14-18(20(31)27-9-8-26)28-19(22(23,24)25)16-4-6-17(7-5-16)21(32)30-12-10-29(3)11-13-30/h4-7,15,18-19,28H,9-14H2,1-3H3,(H,27,31)/t18-,19?/m0/s1.

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 453.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylpiperazine-1-carbonyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 58773303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).