N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C25H32BF3N4O6 — CID 168920163

About N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 168920163) has the molecular formula C25H32BF3N4O6 and a molecular weight of 552.36 g/mol. Its IUPAC name is N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 168920163
• Molecular Formula: C25H32BF3N4O6
• Molecular Weight: 552.36 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: COC[C@@H](NC(=O)c1ccnc(C(F)(F)F)n1)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H32BF3N4O6/c1-23(2)24(3,4)39-26(38-23)19(12-14-37-16-9-7-6-8-10-16)33-21(35)18(15-36-5)31-20(34)17-11-13-30-22(32-17)25(27,28)29/h6-11,13,18-19H,12,14-15H2,1-5H3,(H,31,34)(H,33,35)/t18-,19+/m1/s1
• InChIKey: VCRKORVADNNRJK-MOPGFXCFSA-N
• XLogP: 2.83
• TPSA: 120.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.36
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 168920163) is N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1ccnc(C(F)(F)F)n1)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is VCRKORVADNNRJK-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H32BF3N4O6/c1-23(2)24(3,4)39-26(38-23)19(12-14-37-16-9-7-6-8-10-16)33-21(35)18(15-36-5)31-20(34)17-11-13-30-22(32-17)25(27,28)29/h6-11,13,18-19H,12,14-15H2,1-5H3,(H,31,34)(H,33,35)/t18-,19+/m1/s1.

What are the key properties of N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 552.36 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 168920163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).