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

C22H27BF3NO5 — CID 158615344

IUPACN-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCCC3NC(=O)C2(CC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C22H27BF3NO5/c1-19(2)20(3,4)32-23(31-19)13-5-6-14-15(7-10-30-16(14)11-13)27-18(29)21(8-9-21)12-17(28)22(24,25)26/h5-6,11,15H,7-10,12H2,1-4H3,(H,27,29)
InChIKeyHXIAAUBRAWYBPS-UHFFFAOYSA-N
MW453.27 g/mol
LogP3.23
Rot. Bonds5

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

N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide (PubChem CID 158615344) has the molecular formula C22H27BF3NO5 and a molecular weight of 453.27 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-(3,3,3-trifluoro-2-oxopropyl)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-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
PubChem CID158615344
Molecular FormulaC22H27BF3NO5
Molecular Weight453.27 g/mol
Exact Mass453.19
IUPAC NameN-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OCCC3NC(=O)C2(CC(=O)C(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C22H27BF3NO5/c1-19(2)20(3,4)32-23(31-19)13-5-6-14-15(7-10-30-16(14)11-13)27-18(29)21(8-9-21)12-17(28)22(24,25)26/h5-6,11,15H,7-10,12H2,1-4H3,(H,27,29)
InChIKeyHXIAAUBRAWYBPS-UHFFFAOYSA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 53.23
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

(S)-2,2,2-Trifluoro-N-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-2,3-dihydrobenzofuran-3-YL)acetamide
CID 162341902
N-Cyclopropyl-1-[(2-ethoxyphenyl)methyl]-4-fluoropiperidine-4-carboxamide
CID 132443367
2-cyano-N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]spiro[2.4]heptane-2-carboxamide
CID 137993381
N-(3,4-dihydro-2H-chromen-4-yl)-2,2,2-trifluoroacetamide
CID 62491972
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
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
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4,5-dioxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxamide
CID 123810472
N-(3,4-dihydro-2H-chromen-4-yl)-4,5-dioxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 123942057
2,2,2-trifluoro-N-[(3R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-3-yl]acetamide
CID 153545557
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide
CID 158734290
1-(2,2-difluoropropanoylamino)-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]cyclopropane-1-carboxamide
CID 164006581
2,2,2-trifluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-3-yl]acetamide
CID 173958747

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-(3,3,3-trifluoro-2-oxopropyl)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-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide (CID 158615344) is N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)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-(3,3,3-trifluoro-2-oxopropyl)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-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide is CC1(C)OB(c2ccc3c(c2)OCCC3NC(=O)C2(CC(=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-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide?
The InChIKey is HXIAAUBRAWYBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BF3NO5/c1-19(2)20(3,4)32-23(31-19)13-5-6-14-15(7-10-30-16(14)11-13)27-18(29)21(8-9-21)12-17(28)22(24,25)26/h5-6,11,15H,7-10,12H2,1-4H3,(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-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide?
N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]-1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide has a molecular weight of 453.27 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 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-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158615344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).