N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide

C27H26BrF3N2O7 — CID 71489646

About N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide

N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide (PubChem CID 71489646) has the molecular formula C27H26BrF3N2O7 and a molecular weight of 627.41 g/mol. Its IUPAC name is N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
• PubChem CID: 71489646
• Molecular Formula: C27H26BrF3N2O7
• Molecular Weight: 627.41 g/mol
• Exact Mass: 626.09
• IUPAC Name: N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(N(C(=O)C(F)(F)F)[C@H](c2ccccc2OC)[C@H](Cc2cc(OC)c(OC)cc2Br)[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26BrF3N2O7/c1-37-18-11-9-17(10-12-18)32(26(34)27(29,30)31)25(19-7-5-6-8-22(19)38-2)21(33(35)36)13-16-14-23(39-3)24(40-4)15-20(16)28/h5-12,14-15,21,25H,13H2,1-4H3/t21-,25+/m0/s1
• InChIKey: RMFRHPCLWDKALI-SQJMNOBHSA-N
• XLogP: 6.01
• TPSA: 100.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide (CID 71489646) is N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide is COc1ccc(N(C(=O)C(F)(F)F)[C@H](c2ccccc2OC)[C@H](Cc2cc(OC)c(OC)cc2Br)[N+](=O)[O-])cc1.

What is the InChIKey of N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?

The InChIKey is RMFRHPCLWDKALI-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H26BrF3N2O7/c1-37-18-11-9-17(10-12-18)32(26(34)27(29,30)31)25(19-7-5-6-8-22(19)38-2)21(33(35)36)13-16-14-23(39-3)24(40-4)15-20(16)28/h5-12,14-15,21,25H,13H2,1-4H3/t21-,25+/m0/s1.

What are the key properties of N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?

N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide has a molecular weight of 627.41 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 71489646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).