2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C21H15F3N6O2 — CID 57403027

IUPAC2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1cc(Oc2ccc(-n3cncn3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)16-10-27-19(9-18(16)29-17-4-2-1-3-15(17)20(25)31)32-14-7-5-13(6-8-14)30-12-26-11-28-30/h1-12H,(H2,25,31)(H,27,29)
InChIKeyPQVPHORDWRBWLS-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.32
Rot. Bonds6

About 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 57403027) has the molecular formula C21H15F3N6O2 and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID57403027
Molecular FormulaC21H15F3N6O2
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Name2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1cc(Oc2ccc(-n3cncn3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H15F3N6O2/c22-21(23,24)16-10-27-19(9-18(16)29-17-4-2-1-3-15(17)20(25)31)32-14-7-5-13(6-8-14)30-12-26-11-28-30/h1-12H,(H2,25,31)(H,27,29)
InChIKeyPQVPHORDWRBWLS-UHFFFAOYSA-N
XLogP4.32
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 57403027) is 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is NC(=O)c1ccccc1Nc1cc(Oc2ccc(-n3cncn3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is PQVPHORDWRBWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2/c22-21(23,24)16-10-27-19(9-18(16)29-17-4-2-1-3-15(17)20(25)31)32-14-7-5-13(6-8-14)30-12-26-11-28-30/h1-12H,(H2,25,31)(H,27,29).
What are the key properties of 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 440.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,2,4-triazol-1-yl)phenoxy]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 57403027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).