HDTKXNROFMLNGS-UHFFFAOYSA-N

C21H12F3N3O — CID 126729680

IUPAC4-dibenzofuran-3-yl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESFC(F)(F)c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)ccn2)n[nH]1
InChIInChI=1S/C21H12F3N3O/c22-21(23,24)20-11-17(26-27-20)16-9-13(7-8-25-16)12-5-6-15-14-3-1-2-4-18(14)28-19(15)10-12/h1-11H,(H,26,27)
InChIKeyHDTKXNROFMLNGS-UHFFFAOYSA-N
MW379.34 g/mol
LogP6.06
Rot. Bonds2

About HDTKXNROFMLNGS-UHFFFAOYSA-N

HDTKXNROFMLNGS-UHFFFAOYSA-N (PubChem CID 126729680) has the molecular formula C21H12F3N3O and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound NameHDTKXNROFMLNGS-UHFFFAOYSA-N
PubChem CID126729680
Molecular FormulaC21H12F3N3O
Molecular Weight379.34 g/mol
Exact Mass379.09
IUPAC Name4-dibenzofuran-3-yl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESFC(F)(F)c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)ccn2)n[nH]1
InChIInChI=1S/C21H12F3N3O/c22-21(23,24)20-11-17(26-27-20)16-9-13(7-8-25-16)12-5-6-15-14-3-1-2-4-18(14)28-19(15)10-12/h1-11H,(H,26,27)
InChIKeyHDTKXNROFMLNGS-UHFFFAOYSA-N
XLogP6.06
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of HDTKXNROFMLNGS-UHFFFAOYSA-N?
The IUPAC name of HDTKXNROFMLNGS-UHFFFAOYSA-N (CID 126729680) is 4-dibenzofuran-3-yl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for HDTKXNROFMLNGS-UHFFFAOYSA-N?
The canonical SMILES for HDTKXNROFMLNGS-UHFFFAOYSA-N is FC(F)(F)c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)ccn2)n[nH]1.
What is the InChIKey of HDTKXNROFMLNGS-UHFFFAOYSA-N?
The InChIKey is HDTKXNROFMLNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O/c22-21(23,24)20-11-17(26-27-20)16-9-13(7-8-25-16)12-5-6-15-14-3-1-2-4-18(14)28-19(15)10-12/h1-11H,(H,26,27).
What are the key properties of HDTKXNROFMLNGS-UHFFFAOYSA-N?
HDTKXNROFMLNGS-UHFFFAOYSA-N has a molecular weight of 379.34 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for HDTKXNROFMLNGS-UHFFFAOYSA-N is sourced from PubChem (CID 126729680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).