5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate

C114H98Cl7F15N14O23 — CID 158768517

IUPAC5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(O)ccc1NC(C)C.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1NC(C)C.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.COC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.O=C(Cl)c1ccc(Cl)cn1.O=Cc1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20Cl2F3N3O4.C24H21ClF3N3O5.C24H19ClF3N3O5.C18H17F3N2O4.C11H15NO3.C7H3ClF3NO.C6H3Cl2NO/c1-13(2)32(22(33)19-6-4-15(26)12-30-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(27,28)29)8-14(10-25)11-31-21;2*1-13(2)31(22(33)19-6-4-15(25)11-29-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(26,27)28)8-14(12-32)10-30-21;1-10(2)23-15-5-4-12(7-13(15)17(25)26-3)27-16-14(18(19,20)21)6-11(9-24)8-22-16;1-7(2)12-10-5-4-8(13)6-9(10)11(14)15-3;8-6-5(7(9,10)11)1-4(3-13)2-12-6;7-4-1-2-5(6(8)10)9-3-4/h4-9,11-13H,10H2,1-3H3;4-11,13,32H,12H2,1-3H3;4-13H,1-3H3;4-10,23H,1-3H3;4-7,12-13H,1-3H3;1-3H;1-3H
InChIKeyIPOKVYLSQPTMBN-UHFFFAOYSA-N
MW2565.25 g/mol
LogP28.38
Rot. Bonds32

About 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate

5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate (PubChem CID 158768517) has the molecular formula C114H98Cl7F15N14O23 and a molecular weight of 2565.25 g/mol. Its IUPAC name is 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Name5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate
PubChem CID158768517
Molecular FormulaC114H98Cl7F15N14O23
Molecular Weight2565.25 g/mol
Exact Mass2560.45
IUPAC Name5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(O)ccc1NC(C)C.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1NC(C)C.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.COC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.O=C(Cl)c1ccc(Cl)cn1.O=Cc1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H20Cl2F3N3O4.C24H21ClF3N3O5.C24H19ClF3N3O5.C18H17F3N2O4.C11H15NO3.C7H3ClF3NO.C6H3Cl2NO/c1-13(2)32(22(33)19-6-4-15(26)12-30-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(27,28)29)8-14(10-25)11-31-21;2*1-13(2)31(22(33)19-6-4-15(25)11-29-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(26,27)28)8-14(12-32)10-30-21;1-10(2)23-15-5-4-12(7-13(15)17(25)26-3)27-16-14(18(19,20)21)6-11(9-24)8-22-16;1-7(2)12-10-5-4-8(13)6-9(10)11(14)15-3;8-6-5(7(9,10)11)1-4(3-13)2-12-6;7-4-1-2-5(6(8)10)9-3-4/h4-9,11-13H,10H2,1-3H3;4-11,13,32H,12H2,1-3H3;4-13H,1-3H3;4-10,23H,1-3H3;4-7,12-13H,1-3H3;1-3H;1-3H
InChIKeyIPOKVYLSQPTMBN-UHFFFAOYSA-N
XLogP28.38
TPSA478.16 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002565.25
LogP ≤ 528.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate?
The IUPAC name of 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate (CID 158768517) is 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate.
What is the SMILES notation for 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate?
The canonical SMILES for 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate is COC(=O)c1cc(O)ccc1NC(C)C.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.COC(=O)c1cc(Oc2ncc(C=O)cc2C(F)(F)F)ccc1NC(C)C.COC(=O)c1cc(Oc2ncc(CCl)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.COC(=O)c1cc(Oc2ncc(CO)cc2C(F)(F)F)ccc1N(C(=O)c1ccc(Cl)cn1)C(C)C.O=C(Cl)c1ccc(Cl)cn1.O=Cc1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate?
The InChIKey is IPOKVYLSQPTMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N3O4.C24H21ClF3N3O5.C24H19ClF3N3O5.C18H17F3N2O4.C11H15NO3.C7H3ClF3NO.C6H3Cl2NO/c1-13(2)32(22(33)19-6-4-15(26)12-30-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(27,28)29)8-14(10-25)11-31-21;2*1-13(2)31(22(33)19-6-4-15(25)11-29-19)20-7-5-16(9-17(20)23(34)35-3)36-21-18(24(26,27)28)8-14(12-32)10-30-21;1-10(2)23-15-5-4-12(7-13(15)17(25)26-3)27-16-14(18(19,20)21)6-11(9-24)8-22-16;1-7(2)12-10-5-4-8(13)6-9(10)11(14)15-3;8-6-5(7(9,10)11)1-4(3-13)2-12-6;7-4-1-2-5(6(8)10)9-3-4/h4-9,11-13H,10H2,1-3H3;4-11,13,32H,12H2,1-3H3;4-13H,1-3H3;4-10,23H,1-3H3;4-7,12-13H,1-3H3;1-3H;1-3H.
What are the key properties of 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate?
5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate has a molecular weight of 2565.25 g/mol, XLogP of 28.38, 32 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridine-2-carbonyl chloride;6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde;methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(propan-2-ylamino)benzoate;methyl 5-hydroxy-2-(propan-2-ylamino)benzoate is sourced from PubChem (CID 158768517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).