N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C27H27F3N8O4 — CID 118060842

About N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 118060842) has the molecular formula C27H27F3N8O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 118060842
• Molecular Formula: C27H27F3N8O4
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
• InChI: InChI=1S/C27H27F3N8O4/c1-36-14-20(23(35-36)38-10-9-37(26(38)40)11-12-41-15-18-5-3-2-4-6-18)33-24(39)21-16-42-25(34-21)19-7-8-31-22(13-19)32-17-27(28,29)30/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,31,32)(H,33,39)
• InChIKey: KXYKGLDKBTYAOD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 118060842) is N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1.

What is the InChIKey of N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is KXYKGLDKBTYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O4/c1-36-14-20(23(35-36)38-10-9-37(26(38)40)11-12-41-15-18-5-3-2-4-6-18)33-24(39)21-16-42-25(34-21)19-7-8-31-22(13-19)32-17-27(28,29)30/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,31,32)(H,33,39).

What are the key properties of N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 584.56 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118060842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).