N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine

C28H36F4N4O3Si — CID 170958667

About N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine

N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine (PubChem CID 170958667) has the molecular formula C28H36F4N4O3Si and a molecular weight of 580.70 g/mol. Its IUPAC name is N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine.

Molecular Properties

• Compound Name: N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
• PubChem CID: 170958667
• Molecular Formula: C28H36F4N4O3Si
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.25
• IUPAC Name: N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine
• SMILES: CO[C@@H]1CCN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cccc3c2nc(C(F)(F)F)n3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C28H36F4N4O3Si/c1-37-19-10-11-35(15-19)23-16-39-24-14-18(29)8-9-20(24)25(23)33-21-6-5-7-22-26(21)34-27(28(30,31)32)36(22)17-38-12-13-40(2,3)4/h5-9,14,19,23,25,33H,10-13,15-17H2,1-4H3/t19-,23+,25+/m1/s1
• InChIKey: MPPFXVXNTJKCEC-VPHKFGTKSA-N
• XLogP: 6.14
• TPSA: 60.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

The IUPAC name of N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine (CID 170958667) is N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine.

What is the SMILES notation for N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

The canonical SMILES for N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine is CO[C@@H]1CCN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cccc3c2nc(C(F)(F)F)n3COCC[Si](C)(C)C)C1.

What is the InChIKey of N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

The InChIKey is MPPFXVXNTJKCEC-VPHKFGTKSA-N. The full InChI is InChI=1S/C28H36F4N4O3Si/c1-37-19-10-11-35(15-19)23-16-39-24-14-18(29)8-9-20(24)25(23)33-21-6-5-7-22-26(21)34-27(28(30,31)32)36(22)17-38-12-13-40(2,3)4/h5-9,14,19,23,25,33H,10-13,15-17H2,1-4H3/t19-,23+,25+/m1/s1.

What are the key properties of N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine?

N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine has a molecular weight of 580.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-7-fluoro-3-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-amine is sourced from PubChem (CID 170958667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).