2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid

C56H43BrF3N5O11 — CID 160512211

IUPAC2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2cccnc2)cc1NC(=O)c1ccccc1.COC(=O)c1ccc(Br)cc1NC(=O)c1ccccc1.O=C(Nc1cc(-c2cccnc2)ccc1C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N2O3.C19H14N2O3.C15H12BrNO3.C2HF3O2/c1-25-20(24)17-10-9-15(16-8-5-11-21-13-16)12-18(17)22-19(23)14-6-3-2-4-7-14;22-18(13-5-2-1-3-6-13)21-17-11-14(8-9-16(17)19(23)24)15-7-4-10-20-12-15;1-20-15(19)12-8-7-11(16)9-13(12)17-14(18)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-13H,1H3,(H,22,23);1-12H,(H,21,22)(H,23,24);2-9H,1H3,(H,17,18);(H,6,7)
InChIKeyMHXIISRGRBFKPW-UHFFFAOYSA-N
MW1098.88 g/mol
LogP11.61
Rot. Bonds11

About 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid

2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid (PubChem CID 160512211) has the molecular formula C56H43BrF3N5O11 and a molecular weight of 1098.88 g/mol. Its IUPAC name is 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid
PubChem CID160512211
Molecular FormulaC56H43BrF3N5O11
Molecular Weight1098.88 g/mol
Exact Mass1097.21
IUPAC Name2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2cccnc2)cc1NC(=O)c1ccccc1.COC(=O)c1ccc(Br)cc1NC(=O)c1ccccc1.O=C(Nc1cc(-c2cccnc2)ccc1C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16N2O3.C19H14N2O3.C15H12BrNO3.C2HF3O2/c1-25-20(24)17-10-9-15(16-8-5-11-21-13-16)12-18(17)22-19(23)14-6-3-2-4-7-14;22-18(13-5-2-1-3-6-13)21-17-11-14(8-9-16(17)19(23)24)15-7-4-10-20-12-15;1-20-15(19)12-8-7-11(16)9-13(12)17-14(18)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-13H,1H3,(H,22,23);1-12H,(H,21,22)(H,23,24);2-9H,1H3,(H,17,18);(H,6,7)
InChIKeyMHXIISRGRBFKPW-UHFFFAOYSA-N
XLogP11.61
TPSA240.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.88
LogP ≤ 511.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid (CID 160512211) is 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(-c2cccnc2)cc1NC(=O)c1ccccc1.COC(=O)c1ccc(Br)cc1NC(=O)c1ccccc1.O=C(Nc1cc(-c2cccnc2)ccc1C(=O)O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is MHXIISRGRBFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3.C19H14N2O3.C15H12BrNO3.C2HF3O2/c1-25-20(24)17-10-9-15(16-8-5-11-21-13-16)12-18(17)22-19(23)14-6-3-2-4-7-14;22-18(13-5-2-1-3-6-13)21-17-11-14(8-9-16(17)19(23)24)15-7-4-10-20-12-15;1-20-15(19)12-8-7-11(16)9-13(12)17-14(18)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-13H,1H3,(H,22,23);1-12H,(H,21,22)(H,23,24);2-9H,1H3,(H,17,18);(H,6,7).
What are the key properties of 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid?
2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 1098.88 g/mol, XLogP of 11.61, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-pyridin-3-ylbenzoic acid;methyl 2-benzamido-4-bromobenzoate;methyl 2-benzamido-4-pyridin-3-ylbenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160512211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).