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4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

C36H26F6N6O4 — CID 139147798

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
SMILESO=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C13H9F3N2O2.C10H8N2/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-7H,(H,17,18)(H,19,20);1-8H
InChIKeyWVGHICCHGZDIKU-UHFFFAOYSA-N
MW720.63 g/mol
LogP9.23
Rot. Bonds7

About 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid) (PubChem CID 139147798) has the molecular formula C36H26F6N6O4 and a molecular weight of 720.63 g/mol. Its IUPAC name is 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid).

Molecular Properties

Compound Name4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
PubChem CID139147798
Molecular FormulaC36H26F6N6O4
Molecular Weight720.63 g/mol
Exact Mass720.19
IUPAC Name4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
SMILESO=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C13H9F3N2O2.C10H8N2/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-7H,(H,17,18)(H,19,20);1-8H
InChIKeyWVGHICCHGZDIKU-UHFFFAOYSA-N
XLogP9.23
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.63
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)?
The IUPAC name of 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid) (CID 139147798) is 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid).
What is the SMILES notation for 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)?
The canonical SMILES for 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid) is O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)?
The InChIKey is WVGHICCHGZDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9F3N2O2.C10H8N2/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-7H,(H,17,18)(H,19,20);1-8H.
What are the key properties of 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)?
4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid) has a molecular weight of 720.63 g/mol, XLogP of 9.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid) is sourced from PubChem (CID 139147798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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