3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C19H19BF4N2O3 — CID 71226188

IUPAC3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)OC1(C)C
InChIInChI=1S/C19H19BF4N2O3/c1-17(2)18(3,4)29-20(28-17)13-6-5-11(9-14(13)21)16(27)26-15-10-12(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H,25,26,27)
InChIKeyFTVCJSCKBANBQE-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.79
Rot. Bonds3

About 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71226188) has the molecular formula C19H19BF4N2O3 and a molecular weight of 410.18 g/mol. Its IUPAC name is 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71226188
Molecular FormulaC19H19BF4N2O3
Molecular Weight410.18 g/mol
Exact Mass410.14
IUPAC Name3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)OC1(C)C
InChIInChI=1S/C19H19BF4N2O3/c1-17(2)18(3,4)29-20(28-17)13-6-5-11(9-14(13)21)16(27)26-15-10-12(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H,25,26,27)
InChIKeyFTVCJSCKBANBQE-UHFFFAOYSA-N
XLogP3.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71226188) is 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2F)OC1(C)C.
What is the InChIKey of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FTVCJSCKBANBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF4N2O3/c1-17(2)18(3,4)29-20(28-17)13-6-5-11(9-14(13)21)16(27)26-15-10-12(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H,25,26,27).
What are the key properties of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 410.18 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).