2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

C13H16F3N5O4 — CID 86680158

About 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 86680158) has the molecular formula C13H16F3N5O4 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
• PubChem CID: 86680158
• Molecular Formula: C13H16F3N5O4
• Molecular Weight: 363.30 g/mol
• Exact Mass: 363.12
• IUPAC Name: 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
• SMILES: Cn1ncc([N+](=O)[O-])c1N1CCC(C=O)[C@H](NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C13H16F3N5O4/c1-19-11(10(6-17-19)21(24)25)20-4-2-8(7-22)9(3-5-20)18-12(23)13(14,15)16/h6-9H,2-5H2,1H3,(H,18,23)/t8?,9-/m1/s1
• InChIKey: AAVZCSFLILBRLN-YGPZHTELSA-N
• XLogP: 0.79
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.30
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 86680158) is 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(C=O)[C@H](NC(=O)C(F)(F)F)CC1.

What is the InChIKey of 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

The InChIKey is AAVZCSFLILBRLN-YGPZHTELSA-N. The full InChI is InChI=1S/C13H16F3N5O4/c1-19-11(10(6-17-19)21(24)25)20-4-2-8(7-22)9(3-5-20)18-12(23)13(14,15)16/h6-9H,2-5H2,1H3,(H,18,23)/t8?,9-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 363.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[(4R)-5-formyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 86680158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).