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

C30H29F7N4O8 — CID 170437836

About methyl 5-fluoro-2-[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-[2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate (PubChem CID 170437836) has the molecular formula C30H29F7N4O8 and a molecular weight of 706.57 g/mol. Its IUPAC name is methyl 5-fluoro-2-[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-[2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate
• PubChem CID: 170437836
• Molecular Formula: C30H29F7N4O8
• Molecular Weight: 706.57 g/mol
• Exact Mass: 706.19
• IUPAC Name: methyl 5-fluoro-2-[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)cc1CN(CCc1nc(OC)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H29F7N4O8/c1-28(2,3)49-27(43)40(11-10-22-24(41(44)45)8-9-25(39-22)46-4)15-16-12-17(48-30(35,36)37)6-7-21(16)38-23-14-19(29(32,33)34)20(31)13-18(23)26(42)47-5/h6-9,12-14,38H,10-11,15H2,1-5H3
• InChIKey: RTNYKJDSITURCV-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 142.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.57
LogP ≤ 5	7.56
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-[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-[2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate (CID 170437836) is methyl 5-fluoro-2-[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-[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-[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)cc1CN(CCc1nc(OC)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-fluoro-2-[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 RTNYKJDSITURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7N4O8/c1-28(2,3)49-27(43)40(11-10-22-24(41(44)45)8-9-25(39-22)46-4)15-16-12-17(48-30(35,36)37)6-7-21(16)38-23-14-19(29(32,33)34)20(31)13-18(23)26(42)47-5/h6-9,12-14,38H,10-11,15H2,1-5H3.

What are the key properties of methyl 5-fluoro-2-[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-[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 706.57 g/mol, XLogP of 7.56, 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-[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 170437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).