1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

C30H35F3N4O3Si — CID 123326967

About 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (PubChem CID 123326967) has the molecular formula C30H35F3N4O3Si and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
• PubChem CID: 123326967
• Molecular Formula: C30H35F3N4O3Si
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.24
• IUPAC Name: 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
• SMILES: C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
• InChI: InChI=1S/C30H35F3N4O3Si/c1-20-9-12-35(29(39)21-5-7-22(8-6-21)30(31,32)33)18-25(20)37-14-11-26(38)24-17-34-28-23(27(24)37)10-13-36(28)19-40-15-16-41(2,3)4/h5-8,10-11,13-14,17,20,25H,9,12,15-16,18-19H2,1-4H3/t20-,25+/m1/s1
• InChIKey: MXEFPEOTBLCGSW-NLFFAJNJSA-N
• XLogP: 6.41
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The IUPAC name of 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (CID 123326967) is 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

What is the SMILES notation for 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The canonical SMILES for 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21.

What is the InChIKey of 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

The InChIKey is MXEFPEOTBLCGSW-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H35F3N4O3Si/c1-20-9-12-35(29(39)21-5-7-22(8-6-21)30(31,32)33)18-25(20)37-14-11-26(38)24-17-34-28-23(27(24)37)10-13-36(28)19-40-15-16-41(2,3)4/h5-8,10-11,13-14,17,20,25H,9,12,15-16,18-19H2,1-4H3/t20-,25+/m1/s1.

What are the key properties of 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?

1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one has a molecular weight of 584.72 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-methyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is sourced from PubChem (CID 123326967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).