methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate

C25H18F5N3O7 — CID 148868777

About methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate

methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate (PubChem CID 148868777) has the molecular formula C25H18F5N3O7 and a molecular weight of 567.42 g/mol. Its IUPAC name is methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate
• PubChem CID: 148868777
• Molecular Formula: C25H18F5N3O7
• Molecular Weight: 567.42 g/mol
• Exact Mass: 567.11
• IUPAC Name: methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate
• SMILES: COC(=O)C(=O)N(C)c1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H18F5N3O7/c1-32(23(35)24(36)39-2)19-11-14(5-7-18(19)33(37)38)20(34)12-15(22-16(26)4-3-9-31-22)13-6-8-21(17(27)10-13)40-25(28,29)30/h3-11,15H,12H2,1-2H3/t15-/m0/s1
• InChIKey: PASZVXLKUFADDP-HNNXBMFYSA-N
• XLogP: 4.71
• TPSA: 128.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.42
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate?

The IUPAC name of methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate (CID 148868777) is methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate.

What is the SMILES notation for methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate?

The canonical SMILES for methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate is COC(=O)C(=O)N(C)c1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-].

What is the InChIKey of methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate?

The InChIKey is PASZVXLKUFADDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H18F5N3O7/c1-32(23(35)24(36)39-2)19-11-14(5-7-18(19)33(37)38)20(34)12-15(22-16(26)4-3-9-31-22)13-6-8-21(17(27)10-13)40-25(28,29)30/h3-11,15H,12H2,1-2H3/t15-/m0/s1.

What are the key properties of methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate?

methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate has a molecular weight of 567.42 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-N-methyl-2-nitroanilino]-2-oxoacetate is sourced from PubChem (CID 148868777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).