3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C29H36F3N5O2Si — CID 174176167

About 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174176167) has the molecular formula C29H36F3N5O2Si and a molecular weight of 571.72 g/mol. Its IUPAC name is 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 174176167
• Molecular Formula: C29H36F3N5O2Si
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.26
• IUPAC Name: 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CN(c2cncnc2)C[C@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H36F3N5O2Si/c1-19-7-8-20(27(38)36-23-10-22(11-33-12-23)29(30,31)32)9-25(19)26-16-37(24-13-34-18-35-14-24)15-21(26)17-39-40(5,6)28(2,3)4/h7-14,18,21,26H,15-17H2,1-6H3,(H,36,38)/t21-,26+/m0/s1
• InChIKey: ODCJCPIOKONOFL-HFZDXXHNSA-N
• XLogP: 6.69
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174176167) is 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CN(c2cncnc2)C[C@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is ODCJCPIOKONOFL-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H36F3N5O2Si/c1-19-7-8-20(27(38)36-23-10-22(11-33-12-23)29(30,31)32)9-25(19)26-16-37(24-13-34-18-35-14-24)15-21(26)17-39-40(5,6)28(2,3)4/h7-14,18,21,26H,15-17H2,1-6H3,(H,36,38)/t21-,26+/m0/s1.

What are the key properties of 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?

3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 571.72 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174176167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).