bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)

C42H40F6N6O4 — CID 139197751

IUPACbis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C13H9F3N2O2.2C8H11N/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;2*1-7(9)8-5-3-2-4-6-8/h2*1-7H,(H,17,18)(H,19,20);2*2-7H,9H2,1H3/t;;2*7-/m..11/s1
InChIKeyUXJXARHXTZTUII-HBMPSTETSA-N
MW806.81 g/mol
LogP6.39
Rot. Bonds8

About bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)

bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) (PubChem CID 139197751) has the molecular formula C42H40F6N6O4 and a molecular weight of 806.81 g/mol. Its IUPAC name is bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate).

Molecular Properties

Compound Namebis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
PubChem CID139197751
Molecular FormulaC42H40F6N6O4
Molecular Weight806.81 g/mol
Exact Mass806.30
IUPAC Namebis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/2C13H9F3N2O2.2C8H11N/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;2*1-7(9)8-5-3-2-4-6-8/h2*1-7H,(H,17,18)(H,19,20);2*2-7H,9H2,1H3/t;;2*7-/m..11/s1
InChIKeyUXJXARHXTZTUII-HBMPSTETSA-N
XLogP6.39
TPSA185.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.81
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Niflumic Acid
CID 4488
Flunixin
CID 38081
Morniflumate
CID 72106
Methyl 2-[3-(trifluoromethyl)anilino]nicotinate
CID 527328
2-(2,6-Difluoro-3-methyl-4-phenylanilino)pyridine-3-carboxylic acid
CID 24988658
Copper(II) niflumate
CID 197201
3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(4-morpholinyl)ethyl ester, hydrochloride (1:1)
CID 90114
Flunixin-d3
CID 16212207
Copper, tetrakis(mu-(2-((3-trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate-O:O')di-, (cu-Cu)-
CID 85470839
6-[m-(Trifluoromethyl)anilino]nicotinic acid
CID 28400325
2-{[3-(Trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid hydrochloride
CID 45792100
2-[3-[3-(Trifluoromethyl)phenyl]anilino]pyridine-3-carboxylic acid
CID 172439869

Frequently Asked Questions

What is the IUPAC name of bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
The IUPAC name of bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) (CID 139197751) is bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate).
What is the SMILES notation for bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
The canonical SMILES for bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) is C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
The InChIKey is UXJXARHXTZTUII-HBMPSTETSA-N. The full InChI is InChI=1S/2C13H9F3N2O2.2C8H11N/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;2*1-7(9)8-5-3-2-4-6-8/h2*1-7H,(H,17,18)(H,19,20);2*2-7H,9H2,1H3/t;;2*7-/m..11/s1.
What are the key properties of bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) has a molecular weight of 806.81 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R)-1-phenylethyl]azanium);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) is sourced from PubChem (CID 139197751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).