2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate

C31H43F2N3O2Si — CID 140753100

About 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate

2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate (PubChem CID 140753100) has the molecular formula C31H43F2N3O2Si and a molecular weight of 555.79 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
• PubChem CID: 140753100
• Molecular Formula: C31H43F2N3O2Si
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.31
• IUPAC Name: 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
• SMILES: CC(C)(C)[C@@H](NCCCNC(=O)OCC[Si](C)(C)C)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C31H43F2N3O2Si/c1-31(2,3)29(34-15-10-16-35-30(37)38-17-18-39(4,5)6)28-19-24(26-20-25(32)13-14-27(26)33)22-36(28)21-23-11-8-7-9-12-23/h7-9,11-14,19-20,22,29,34H,10,15-18,21H2,1-6H3,(H,35,37)/t29-/m0/s1
• InChIKey: UXNXJAHPXCQPMP-LJAQVGFWSA-N
• XLogP: 7.61
• TPSA: 55.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate (CID 140753100) is 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

The canonical SMILES for 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate is CC(C)(C)[C@@H](NCCCNC(=O)OCC[Si](C)(C)C)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

What is the InChIKey of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

The InChIKey is UXNXJAHPXCQPMP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H43F2N3O2Si/c1-31(2,3)29(34-15-10-16-35-30(37)38-17-18-39(4,5)6)28-19-24(26-20-25(32)13-14-27(26)33)22-36(28)21-23-11-8-7-9-12-23/h7-9,11-14,19-20,22,29,34H,10,15-18,21H2,1-6H3,(H,35,37)/t29-/m0/s1.

What are the key properties of 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate?

2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate has a molecular weight of 555.79 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate is sourced from PubChem (CID 140753100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).