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

C19H20BClF3N3O3 — CID 66589443

IUPAC1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C19H20BClF3N3O3/c1-17(2)18(3,4)30-20(29-17)12-5-6-14(13(21)10-12)26-16(28)27-15-9-11(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H2,25,26,27,28)
InChIKeyZILZVIAWGYYLKS-UHFFFAOYSA-N
MW441.65 g/mol
LogP4.70
Rot. Bonds3

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

1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 66589443) has the molecular formula C19H20BClF3N3O3 and a molecular weight of 441.65 g/mol. Its IUPAC name is 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID66589443
Molecular FormulaC19H20BClF3N3O3
Molecular Weight441.65 g/mol
Exact Mass441.12
IUPAC Name1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C19H20BClF3N3O3/c1-17(2)18(3,4)30-20(29-17)12-5-6-14(13(21)10-12)26-16(28)27-15-9-11(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H2,25,26,27,28)
InChIKeyZILZVIAWGYYLKS-UHFFFAOYSA-N
XLogP4.70
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.70
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-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 66589443) is 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)c(Cl)c2)OC1(C)C.
What is the InChIKey of 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is ZILZVIAWGYYLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BClF3N3O3/c1-17(2)18(3,4)30-20(29-17)12-5-6-14(13(21)10-12)26-16(28)27-15-9-11(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H2,25,26,27,28).
What are the key properties of 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 441.65 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 66589443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).