N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide

C17H22BF3N2O3 — CID 170808327

IUPACN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cncc(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BF3N2O3/c1-11(24)23-10-14(18-25-15(2,3)16(4,5)26-18)7-12-6-13(9-22-8-12)17(19,20)21/h6-9H,10H2,1-5H3,(H,23,24)
InChIKeyHOKLPQCPGAHYKR-UHFFFAOYSA-N
MW370.18 g/mol
LogP3.25
Rot. Bonds4

About N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide (PubChem CID 170808327) has the molecular formula C17H22BF3N2O3 and a molecular weight of 370.18 g/mol. Its IUPAC name is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide
PubChem CID170808327
Molecular FormulaC17H22BF3N2O3
Molecular Weight370.18 g/mol
Exact Mass370.17
IUPAC NameN-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cncc(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BF3N2O3/c1-11(24)23-10-14(18-25-15(2,3)16(4,5)26-18)7-12-6-13(9-22-8-12)17(19,20)21/h6-9H,10H2,1-5H3,(H,23,24)
InChIKeyHOKLPQCPGAHYKR-UHFFFAOYSA-N
XLogP3.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807705
N-[3-(5-amino-6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807601
N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807694
N-[3-(2,6-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808909
N-[3-(5-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807600
N-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808948
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide
CID 170808425
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl]acetamide
CID 170807917
N-[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808299
N-[3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807444
N-[3-(4-hydroxy-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807891
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide?
The IUPAC name of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide (CID 170808327) is N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide?
The canonical SMILES for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide is CC(=O)NCC(=Cc1cncc(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide?
The InChIKey is HOKLPQCPGAHYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF3N2O3/c1-11(24)23-10-14(18-25-15(2,3)16(4,5)26-18)7-12-6-13(9-22-8-12)17(19,20)21/h6-9H,10H2,1-5H3,(H,23,24).
What are the key properties of N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide?
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide has a molecular weight of 370.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide is sourced from PubChem (CID 170808327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).