pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

C18H12F3N3O2 — CID 11279826

IUPACpyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1cccnc1)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)16-10-12(7-9-23-16)24-15-6-2-1-5-14(15)17(25)26-13-4-3-8-22-11-13/h1-11H,(H,23,24)
InChIKeyODJBYXFDCRGEQH-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.46
Rot. Bonds4

About pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 11279826) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namepyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID11279826
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Namepyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESO=C(Oc1cccnc1)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)16-10-12(7-9-23-16)24-15-6-2-1-5-14(15)17(25)26-13-4-3-8-22-11-13/h1-11H,(H,23,24)
InChIKeyODJBYXFDCRGEQH-UHFFFAOYSA-N
XLogP4.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 11279826) is pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is O=C(Oc1cccnc1)c1ccccc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is ODJBYXFDCRGEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)16-10-12(7-9-23-16)24-15-6-2-1-5-14(15)17(25)26-13-4-3-8-22-11-13/h1-11H,(H,23,24).
What are the key properties of pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 359.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 11279826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).