ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid

C44H38F6N4O6 — CID 87555539

IUPACethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.Cc1ccc(Nc2cnc(-c3cccc(OC(F)(F)F)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C23H21F3N2O3.C21H17F3N2O3/c1-4-30-22(29)19-10-14(2)8-9-20(19)28-17-11-15(3)21(27-13-17)16-6-5-7-18(12-16)31-23(24,25)26;1-12-6-7-18(17(8-12)20(27)28)26-15-9-13(2)19(25-11-15)14-4-3-5-16(10-14)29-21(22,23)24/h5-13,28H,4H2,1-3H3;3-11,26H,1-2H3,(H,27,28)
InChIKeyPIXFRSZLMLAWPX-UHFFFAOYSA-N
MW832.80 g/mol
LogP11.89
Rot. Bonds11

About ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid

ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 87555539) has the molecular formula C44H38F6N4O6 and a molecular weight of 832.80 g/mol. Its IUPAC name is ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Nameethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID87555539
Molecular FormulaC44H38F6N4O6
Molecular Weight832.80 g/mol
Exact Mass832.27
IUPAC Nameethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.Cc1ccc(Nc2cnc(-c3cccc(OC(F)(F)F)c3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C23H21F3N2O3.C21H17F3N2O3/c1-4-30-22(29)19-10-14(2)8-9-20(19)28-17-11-15(3)21(27-13-17)16-6-5-7-18(12-16)31-23(24,25)26;1-12-6-7-18(17(8-12)20(27)28)26-15-9-13(2)19(25-11-15)14-4-3-5-16(10-14)29-21(22,23)24/h5-13,28H,4H2,1-3H3;3-11,26H,1-2H3,(H,27,28)
InChIKeyPIXFRSZLMLAWPX-UHFFFAOYSA-N
XLogP11.89
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.80
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid (CID 87555539) is ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid is CCOC(=O)c1cc(C)ccc1Nc1cnc(-c2cccc(OC(F)(F)F)c2)c(C)c1.Cc1ccc(Nc2cnc(-c3cccc(OC(F)(F)F)c3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is PIXFRSZLMLAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3.C21H17F3N2O3/c1-4-30-22(29)19-10-14(2)8-9-20(19)28-17-11-15(3)21(27-13-17)16-6-5-7-18(12-16)31-23(24,25)26;1-12-6-7-18(17(8-12)20(27)28)26-15-9-13(2)19(25-11-15)14-4-3-5-16(10-14)29-21(22,23)24/h5-13,28H,4H2,1-3H3;3-11,26H,1-2H3,(H,27,28).
What are the key properties of ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 832.80 g/mol, XLogP of 11.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 87555539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).