tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

C46H42F6N4O4 — CID 87384406

IUPACtert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H25F3N2O2.C21H17F3N2O2/c1-15-10-11-21(19(12-15)23(31)32-24(3,4)5)30-17-13-16(2)22(29-14-17)18-8-6-7-9-20(18)25(26,27)28;1-12-7-8-18(16(9-12)20(27)28)26-14-10-13(2)19(25-11-14)15-5-3-4-6-17(15)21(22,23)24/h6-14,30H,1-5H3;3-11,26H,1-2H3,(H,27,28)
InChIKeyZUJXJEJIQDASKH-UHFFFAOYSA-N
MW828.85 g/mol
LogP12.91
Rot. Bonds8

About tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 87384406) has the molecular formula C46H42F6N4O4 and a molecular weight of 828.85 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID87384406
Molecular FormulaC46H42F6N4O4
Molecular Weight828.85 g/mol
Exact Mass828.31
IUPAC Nametert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H25F3N2O2.C21H17F3N2O2/c1-15-10-11-21(19(12-15)23(31)32-24(3,4)5)30-17-13-16(2)22(29-14-17)18-8-6-7-9-20(18)25(26,27)28;1-12-7-8-18(16(9-12)20(27)28)26-14-10-13(2)19(25-11-14)15-5-3-4-6-17(15)21(22,23)24/h6-14,30H,1-5H3;3-11,26H,1-2H3,(H,27,28)
InChIKeyZUJXJEJIQDASKH-UHFFFAOYSA-N
XLogP12.91
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.85
LogP ≤ 512.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (CID 87384406) is tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is ZUJXJEJIQDASKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2.C21H17F3N2O2/c1-15-10-11-21(19(12-15)23(31)32-24(3,4)5)30-17-13-16(2)22(29-14-17)18-8-6-7-9-20(18)25(26,27)28;1-12-7-8-18(16(9-12)20(27)28)26-14-10-13(2)19(25-11-14)15-5-3-4-6-17(15)21(22,23)24/h6-14,30H,1-5H3;3-11,26H,1-2H3,(H,27,28).
What are the key properties of tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 828.85 g/mol, XLogP of 12.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 87384406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).