N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C21H25BF2N2O4 — CID 66968294

IUPACN-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)F)CC4)on3)cc2)OC1(C)C
InChIInChI=1S/C21H25BF2N2O4/c1-19(2)20(3,4)30-22(29-19)14-7-5-13(6-8-14)11-17(27)25-16-12-15(28-26-16)21(9-10-21)18(23)24/h5-8,12,18H,9-11H2,1-4H3,(H,25,26,27)
InChIKeyOMGDWIREUOBNSQ-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.45
Rot. Bonds6

About N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 66968294) has the molecular formula C21H25BF2N2O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID66968294
Molecular FormulaC21H25BF2N2O4
Molecular Weight418.25 g/mol
Exact Mass418.19
IUPAC NameN-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)F)CC4)on3)cc2)OC1(C)C
InChIInChI=1S/C21H25BF2N2O4/c1-19(2)20(3,4)30-22(29-19)14-7-5-13(6-8-14)11-17(27)25-16-12-15(28-26-16)21(9-10-21)18(23)24/h5-8,12,18H,9-11H2,1-4H3,(H,25,26,27)
InChIKeyOMGDWIREUOBNSQ-UHFFFAOYSA-N
XLogP3.45
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[5-[1-(fluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 66968044
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
2-(4-ethylsulfonylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 71285701
2-[4-(6-amino-2,5-difluoro-3-pyridinyl)phenyl]-N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]acetamide
CID 51030542
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
2-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-[5-(1-methylcyclopropyl)-1,2-oxazol-3-yl]acetamide
CID 51030541
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 163503565
N-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetamide
CID 59619737
7-[(5-bromopyrimidin-2-yl)methyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole;2-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 159140218
2-[4-(6-amino-4-fluoro-3-pyridinyl)phenyl]-N-[5-[1-(1,1-difluoroethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 71245855
2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide
CID 175277581

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 66968294) is N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC1(C)OB(c2ccc(CC(=O)Nc3cc(C4(C(F)F)CC4)on3)cc2)OC1(C)C.
What is the InChIKey of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is OMGDWIREUOBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF2N2O4/c1-19(2)20(3,4)30-22(29-19)14-7-5-13(6-8-14)11-17(27)25-16-12-15(28-26-16)21(9-10-21)18(23)24/h5-8,12,18H,9-11H2,1-4H3,(H,25,26,27).
What are the key properties of N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 418.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(difluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 66968294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).