N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

C21H26BF3N2O5 — CID 89391619

IUPACN-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C21H26BF3N2O5/c1-18(2)19(3,4)32-22(31-18)12-5-6-13-14(7-10-30-15(13)11-12)26-16(28)20(8-9-20)27-17(29)21(23,24)25/h5-6,11,14H,7-10H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyOXYDYIWUDVTGBB-UHFFFAOYSA-N
MW454.25 g/mol
LogP2.14
Rot. Bonds4

About N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide

N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (PubChem CID 89391619) has the molecular formula C21H26BF3N2O5 and a molecular weight of 454.25 g/mol. Its IUPAC name is N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
PubChem CID89391619
Molecular FormulaC21H26BF3N2O5
Molecular Weight454.25 g/mol
Exact Mass454.19
IUPAC NameN-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C21H26BF3N2O5/c1-18(2)19(3,4)32-22(31-18)12-5-6-13-14(7-10-30-15(13)11-12)26-16(28)20(8-9-20)27-17(29)21(23,24)25/h5-6,11,14H,7-10H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyOXYDYIWUDVTGBB-UHFFFAOYSA-N
XLogP2.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-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-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The IUPAC name of N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide (CID 89391619) is N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The canonical SMILES for N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is CC1(C)OB(c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
The InChIKey is OXYDYIWUDVTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BF3N2O5/c1-18(2)19(3,4)32-22(31-18)12-5-6-13-14(7-10-30-15(13)11-12)26-16(28)20(8-9-20)27-17(29)21(23,24)25/h5-6,11,14H,7-10H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide?
N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide has a molecular weight of 454.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 89391619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).