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

C24H29BClF3N2O3 — CID 66607574

IUPAC3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H29BClF3N2O3/c1-6-31(21(32)30-14-16-7-10-19(26)11-8-16)15-17-13-18(24(27,28)29)9-12-20(17)25-33-22(2,3)23(4,5)34-25/h7-13H,6,14-15H2,1-5H3,(H,30,32)
InChIKeyXONJRFBXGZTGNM-UHFFFAOYSA-N
MW496.77 g/mol
LogP5.39
Rot. Bonds6

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

3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 66607574) has the molecular formula C24H29BClF3N2O3 and a molecular weight of 496.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID66607574
Molecular FormulaC24H29BClF3N2O3
Molecular Weight496.77 g/mol
Exact Mass496.19
IUPAC Name3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H29BClF3N2O3/c1-6-31(21(32)30-14-16-7-10-19(26)11-8-16)15-17-13-18(24(27,28)29)9-12-20(17)25-33-22(2,3)23(4,5)34-25/h7-13H,6,14-15H2,1-5H3,(H,30,32)
InChIKeyXONJRFBXGZTGNM-UHFFFAOYSA-N
XLogP5.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (CID 66607574) is 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is CCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is XONJRFBXGZTGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BClF3N2O3/c1-6-31(21(32)30-14-16-7-10-19(26)11-8-16)15-17-13-18(24(27,28)29)9-12-20(17)25-33-22(2,3)23(4,5)34-25/h7-13H,6,14-15H2,1-5H3,(H,30,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 496.77 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 66607574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).