2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

C23H18F4N6O2 — CID 135347724

IUPAC2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(F)(F)F)cn3)ccc2F)n1
InChIInChI=1S/C23H18F4N6O2/c1-13(2)33-12-29-32-21(33)18-4-3-5-19(30-18)31-22(34)16-10-15(7-8-17(16)24)35-20-9-6-14(11-28-20)23(25,26)27/h3-13H,1-2H3,(H,30,31,34)
InChIKeyAJJBCCOQJYDKPJ-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.52
Rot. Bonds6

About 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (PubChem CID 135347724) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
PubChem CID135347724
Molecular FormulaC23H18F4N6O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(F)(F)F)cn3)ccc2F)n1
InChIInChI=1S/C23H18F4N6O2/c1-13(2)33-12-29-32-21(33)18-4-3-5-19(30-18)31-22(34)16-10-15(7-8-17(16)24)35-20-9-6-14(11-28-20)23(25,26)27/h3-13H,1-2H3,(H,30,31,34)
InChIKeyAJJBCCOQJYDKPJ-UHFFFAOYSA-N
XLogP5.52
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (CID 135347724) is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The canonical SMILES for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(F)(F)F)cn3)ccc2F)n1.
What is the InChIKey of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The InChIKey is AJJBCCOQJYDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c1-13(2)33-12-29-32-21(33)18-4-3-5-19(30-18)31-22(34)16-10-15(7-8-17(16)24)35-20-9-6-14(11-28-20)23(25,26)27/h3-13H,1-2H3,(H,30,31,34).
What are the key properties of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide has a molecular weight of 486.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 135347724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).