ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate

C32H32F7N3O5 — CID 87303841

About ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate

ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate (PubChem CID 87303841) has the molecular formula C32H32F7N3O5 and a molecular weight of 671.61 g/mol. Its IUPAC name is ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate
• PubChem CID: 87303841
• Molecular Formula: C32H32F7N3O5
• Molecular Weight: 671.61 g/mol
• Exact Mass: 671.22
• IUPAC Name: ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate
• SMILES: CCOC(=O)CC(c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1)C(C)[N+](=O)[O-]
• InChI: InChI=1S/C32H32F7N3O5/c1-7-47-28(43)15-24(18(3)42(45)46)26-14-25(23-9-8-22(33)10-17(23)2)27(16-40-26)41(6)29(44)30(4,5)19-11-20(31(34,35)36)13-21(12-19)32(37,38)39/h8-14,16,18,24H,7,15H2,1-6H3
• InChIKey: HWIGMXVQVWKSQR-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 102.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.61
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate?

The IUPAC name of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate (CID 87303841) is ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate.

What is the SMILES notation for ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate?

The canonical SMILES for ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate is CCOC(=O)CC(c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1)C(C)[N+](=O)[O-].

What is the InChIKey of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate?

The InChIKey is HWIGMXVQVWKSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7N3O5/c1-7-47-28(43)15-24(18(3)42(45)46)26-14-25(23-9-8-22(33)10-17(23)2)27(16-40-26)41(6)29(44)30(4,5)19-11-20(31(34,35)36)13-21(12-19)32(37,38)39/h8-14,16,18,24H,7,15H2,1-6H3.

What are the key properties of ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate?

ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate has a molecular weight of 671.61 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate is sourced from PubChem (CID 87303841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).