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

C18H20BF3N4O3 — CID 59231969

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)nc2)OC1(C)C
InChIInChI=1S/C18H20BF3N4O3/c1-16(2)17(3,4)29-19(28-16)12-5-6-13(24-10-12)25-15(27)26-14-9-11(7-8-23-14)18(20,21)22/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChIKeyTXJIUHWJAOAVNW-UHFFFAOYSA-N
MW408.19 g/mol
LogP3.44
Rot. Bonds3

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

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 59231969) has the molecular formula C18H20BF3N4O3 and a molecular weight of 408.19 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID59231969
Molecular FormulaC18H20BF3N4O3
Molecular Weight408.19 g/mol
Exact Mass408.16
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)nc2)OC1(C)C
InChIInChI=1S/C18H20BF3N4O3/c1-16(2)17(3,4)29-19(28-16)12-5-6-13(24-10-12)25-15(27)26-14-9-11(7-8-23-14)18(20,21)22/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChIKeyTXJIUHWJAOAVNW-UHFFFAOYSA-N
XLogP3.44
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 59231969) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)nc2)OC1(C)C.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is TXJIUHWJAOAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF3N4O3/c1-16(2)17(3,4)29-19(28-16)12-5-6-13(24-10-12)25-15(27)26-14-9-11(7-8-23-14)18(20,21)22/h5-10H,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 408.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 59231969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).