N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

C20H24BF3N2O5 — CID 89391556

IUPACN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C20H24BF3N2O5/c1-17(2)18(3,4)31-21(30-17)11-5-6-12-13(10-29-14(12)9-11)25-15(27)19(7-8-19)26-16(28)20(22,23)24/h5-6,9,13H,7-8,10H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyURZPTOJYOBWZGP-UHFFFAOYSA-N
MW440.23 g/mol
LogP1.75
Rot. Bonds4

About N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (PubChem CID 89391556) has the molecular formula C20H24BF3N2O5 and a molecular weight of 440.23 g/mol. Its IUPAC name is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
PubChem CID89391556
Molecular FormulaC20H24BF3N2O5
Molecular Weight440.23 g/mol
Exact Mass440.17
IUPAC NameN-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C20H24BF3N2O5/c1-17(2)18(3,4)31-21(30-17)11-5-6-12-13(10-29-14(12)9-11)25-15(27)19(7-8-19)26-16(28)20(22,23)24/h5-6,9,13H,7-8,10H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyURZPTOJYOBWZGP-UHFFFAOYSA-N
XLogP1.75
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.23
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (CID 89391556) is N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is CC1(C)OB(c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The InChIKey is URZPTOJYOBWZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BF3N2O5/c1-17(2)18(3,4)31-21(30-17)11-5-6-12-13(10-29-14(12)9-11)25-15(27)19(7-8-19)26-16(28)20(22,23)24/h5-6,9,13H,7-8,10H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide has a molecular weight of 440.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 89391556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).