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

C20H23BF3N3O3 — CID 58380763

IUPAC1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H23BF3N3O3/c1-12-6-7-13(20(22,23)24)10-15(12)26-17(28)27-16-9-8-14(11-25-16)21-29-18(2,3)19(4,5)30-21/h6-11H,1-5H3,(H2,25,26,27,28)
InChIKeyDBQNGFZHLGHAMR-UHFFFAOYSA-N
MW421.23 g/mol
LogP4.35
Rot. Bonds3

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

1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea (PubChem CID 58380763) has the molecular formula C20H23BF3N3O3 and a molecular weight of 421.23 g/mol. Its IUPAC name is 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea
PubChem CID58380763
Molecular FormulaC20H23BF3N3O3
Molecular Weight421.23 g/mol
Exact Mass421.18
IUPAC Name1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C20H23BF3N3O3/c1-12-6-7-13(20(22,23)24)10-15(12)26-17(28)27-16-9-8-14(11-25-16)21-29-18(2,3)19(4,5)30-21/h6-11H,1-5H3,(H2,25,26,27,28)
InChIKeyDBQNGFZHLGHAMR-UHFFFAOYSA-N
XLogP4.35
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.35
H-Bond Donors ≤ 52
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 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea (CID 58380763) is 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea is Cc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea?
The InChIKey is DBQNGFZHLGHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BF3N3O3/c1-12-6-7-13(20(22,23)24)10-15(12)26-17(28)27-16-9-8-14(11-25-16)21-29-18(2,3)19(4,5)30-21/h6-11H,1-5H3,(H2,25,26,27,28).
What are the key properties of 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea?
1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea has a molecular weight of 421.23 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(trifluoromethyl)phenyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]urea is sourced from PubChem (CID 58380763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).