methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate

C30H28F8N4O8 — CID 170437986

About methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate

methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate (PubChem CID 170437986) has the molecular formula C30H28F8N4O8 and a molecular weight of 724.56 g/mol. Its IUPAC name is methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate
• PubChem CID: 170437986
• Molecular Formula: C30H28F8N4O8
• Molecular Weight: 724.56 g/mol
• Exact Mass: 724.18
• IUPAC Name: methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate
• SMILES: COC(=O)c1cc(F)c(C(F)(F)F)cc1Nc1ccc(OC(F)(F)F)c(F)c1CN(CCc1nc(OC)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H28F8N4O8/c1-28(2,3)50-27(44)41(11-10-20-22(42(45)46)7-9-24(40-20)47-4)14-16-19(6-8-23(25(16)32)49-30(36,37)38)39-21-13-17(29(33,34)35)18(31)12-15(21)26(43)48-5/h6-9,12-13,39H,10-11,14H2,1-5H3
• InChIKey: DERZVFHJXYKJIW-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 142.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.56
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate?

The IUPAC name of methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate (CID 170437986) is methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate.

What is the SMILES notation for methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate?

The canonical SMILES for methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate is COC(=O)c1cc(F)c(C(F)(F)F)cc1Nc1ccc(OC(F)(F)F)c(F)c1CN(CCc1nc(OC)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate?

The InChIKey is DERZVFHJXYKJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F8N4O8/c1-28(2,3)50-27(44)41(11-10-20-22(42(45)46)7-9-24(40-20)47-4)14-16-19(6-8-23(25(16)32)49-30(36,37)38)39-21-13-17(29(33,34)35)18(31)12-15(21)26(43)48-5/h6-9,12-13,39H,10-11,14H2,1-5H3.

What are the key properties of methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate?

methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate has a molecular weight of 724.56 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-fluoro-2-[3-fluoro-2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170437986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).