N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C16H21BF3N3O4 — CID 170808518

IUPACN-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1c(C(F)(F)F)nc[nH]c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BF3N3O4/c1-9(24)21-7-10(17-26-14(2,3)15(4,5)27-17)6-11-12(16(18,19)20)22-8-23-13(11)25/h6,8H,7H2,1-5H3,(H,21,24)(H,22,23,25)
InChIKeyDPGABLXHTOWSPA-UHFFFAOYSA-N
MW387.17 g/mol
LogP1.94
Rot. Bonds4

About N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170808518) has the molecular formula C16H21BF3N3O4 and a molecular weight of 387.17 g/mol. Its IUPAC name is N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170808518
Molecular FormulaC16H21BF3N3O4
Molecular Weight387.17 g/mol
Exact Mass387.16
IUPAC NameN-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1c(C(F)(F)F)nc[nH]c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BF3N3O4/c1-9(24)21-7-10(17-26-14(2,3)15(4,5)27-17)6-11-12(16(18,19)20)22-8-23-13(11)25/h6,8H,7H2,1-5H3,(H,21,24)(H,22,23,25)
InChIKeyDPGABLXHTOWSPA-UHFFFAOYSA-N
XLogP1.94
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807722
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]acetamide
CID 170808327
N-[3-(2,4-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807711
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
CID 170808762
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]acetamide
CID 170808425
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-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808426
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-4-yl)prop-2-enyl]acetamide
CID 170807346
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-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807444

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170808518) is N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1c(C(F)(F)F)nc[nH]c1=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is DPGABLXHTOWSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3N3O4/c1-9(24)21-7-10(17-26-14(2,3)15(4,5)27-17)6-11-12(16(18,19)20)22-8-23-13(11)25/h6,8H,7H2,1-5H3,(H,21,24)(H,22,23,25).
What are the key properties of N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 387.17 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170808518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).