tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate

C97H93Cl5F11N9O22 — CID 159013238

About tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate

tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate (PubChem CID 159013238) has the molecular formula C97H93Cl5F11N9O22 and a molecular weight of 2123.09 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate
• PubChem CID: 159013238
• Molecular Formula: C97H93Cl5F11N9O22
• Molecular Weight: 2123.09 g/mol
• Exact Mass: 2119.47
• IUPAC Name: tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate
• SMILES: C=Cc1cc(C(C)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.CC(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)C(F)(F)F)c1.CC(NC(=O)OC(C)(C)C)c1cc(C(=O)C(F)(F)F)nc(-c2ccc(F)c(Cl)c2)c1.CC(NC(=O)OC(C)(C)C)c1cc(C=O)nc(-c2ccc(F)c(Cl)c2)c1.COC(=O)C(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)C[N+](=O)[O-])c1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C20H21ClF4N2O3.C20H19ClF4N2O3.C19H20ClFN2O3.C18H18ClFN2O5.C17H15ClFNO2.3CO2/c2*1-10(26-18(29)30-19(2,3)4)12-8-15(11-5-6-14(22)13(21)7-11)27-16(9-12)17(28)20(23,24)25;1-11(22-18(25)26-19(2,3)4)13-7-14(10-24)23-17(9-13)12-5-6-16(21)15(20)8-12;1-10(17(23)27-3)12-7-15(11-4-5-14(20)13(19)6-11)21-16(8-12)18(2,24)9-22(25)26;1-4-13-7-12(10(2)17(21)22-3)9-16(20-13)11-5-6-15(19)14(18)8-11;3*2-1-3/h5-10,17,28H,1-4H3,(H,26,29);5-10H,1-4H3,(H,26,29);5-11H,1-4H3,(H,22,25);4-8,10,24H,9H2,1-3H3;4-10H,1H2,2-3H3
• InChIKey: JSTMIWSUWHMABW-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 452.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.09
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate?

The IUPAC name of tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate (CID 159013238) is tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate.

What is the SMILES notation for tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate?

The canonical SMILES for tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate is C=Cc1cc(C(C)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.CC(NC(=O)OC(C)(C)C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)C(F)(F)F)c1.CC(NC(=O)OC(C)(C)C)c1cc(C(=O)C(F)(F)F)nc(-c2ccc(F)c(Cl)c2)c1.CC(NC(=O)OC(C)(C)C)c1cc(C=O)nc(-c2ccc(F)c(Cl)c2)c1.COC(=O)C(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)C[N+](=O)[O-])c1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate?

The InChIKey is JSTMIWSUWHMABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N2O3.C20H19ClF4N2O3.C19H20ClFN2O3.C18H18ClFN2O5.C17H15ClFNO2.3CO2/c2*1-10(26-18(29)30-19(2,3)4)12-8-15(11-5-6-14(22)13(21)7-11)27-16(9-12)17(28)20(23,24)25;1-11(22-18(25)26-19(2,3)4)13-7-14(10-24)23-17(9-13)12-5-6-16(21)15(20)8-12;1-10(17(23)27-3)12-7-15(11-4-5-14(20)13(19)6-11)21-16(8-12)18(2,24)9-22(25)26;1-4-13-7-12(10(2)17(21)22-3)9-16(20-13)11-5-6-15(19)14(18)8-11;3*2-1-3/h5-10,17,28H,1-4H3,(H,26,29);5-10H,1-4H3,(H,26,29);5-11H,1-4H3,(H,22,25);4-8,10,24H,9H2,1-3H3;4-10H,1H2,2-3H3;;;.

What are the key properties of tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate?

tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate has a molecular weight of 2123.09 g/mol, XLogP of 22.55, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-formyl-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]ethyl]carbamate;tert-butyl N-[1-[2-(3-chloro-4-fluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]ethyl]carbamate;tris(carbon dioxide);methyl 2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-1-nitropropan-2-yl)-4-pyridinyl]propanoate is sourced from PubChem (CID 159013238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).