2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide

C26H25F3N2O4 — CID 53231276

About 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide

2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide (PubChem CID 53231276) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide
• PubChem CID: 53231276
• Molecular Formula: C26H25F3N2O4
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.18
• IUPAC Name: 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide
• SMILES: CC[C@H](c1ccccc1)[C@@H]([C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1ccc(OC)cc1)[N+](=O)[O-]
• InChI: InChI=1S/C26H25F3N2O4/c1-3-22(18-10-6-4-7-11-18)24(31(33)34)23(19-12-8-5-9-13-19)30(25(32)26(27,28)29)20-14-16-21(35-2)17-15-20/h4-17,22-24H,3H2,1-2H3/t22-,23-,24+/m1/s1
• InChIKey: JHHGCQPYXLMOKM-SMIHKQSGSA-N
• XLogP: 6.17
• TPSA: 72.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide (CID 53231276) is 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide is CC[C@H](c1ccccc1)[C@@H]([C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1ccc(OC)cc1)[N+](=O)[O-].

What is the InChIKey of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide?

The InChIKey is JHHGCQPYXLMOKM-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-3-22(18-10-6-4-7-11-18)24(31(33)34)23(19-12-8-5-9-13-19)30(25(32)26(27,28)29)20-14-16-21(35-2)17-15-20/h4-17,22-24H,3H2,1-2H3/t22-,23-,24+/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide?

2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide has a molecular weight of 486.49 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide is sourced from PubChem (CID 53231276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).