N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C20H21BF4N2O3 — CID 169075272

IUPACN-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cc(C(F)(F)F)ccn2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H21BF4N2O3/c1-11-8-14(22)15(10-13(11)21-29-18(2,3)19(4,5)30-21)27-17(28)16-9-12(6-7-26-16)20(23,24)25/h6-10H,1-5H3,(H,27,28)
InChIKeyBMIWJQXBCCJPGY-UHFFFAOYSA-N
MW424.20 g/mol
LogP4.10
Rot. Bonds3

About N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169075272) has the molecular formula C20H21BF4N2O3 and a molecular weight of 424.20 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID169075272
Molecular FormulaC20H21BF4N2O3
Molecular Weight424.20 g/mol
Exact Mass424.16
IUPAC NameN-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cc(C(F)(F)F)ccn2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H21BF4N2O3/c1-11-8-14(22)15(10-13(11)21-29-18(2,3)19(4,5)30-21)27-17(28)16-9-12(6-7-26-16)20(23,24)25/h6-10H,1-5H3,(H,27,28)
InChIKeyBMIWJQXBCCJPGY-UHFFFAOYSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 54.10
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-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 163894758
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
[2-chloro-N-[[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-5-(trifluoromethyl)anilino]boronic acid
CID 91387957
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 59232193
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 162764941
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408534
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 178092728
N-[4-methyl-3-(2-trimethylsilylethynyl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164572625
N-(3-fluoro-4-methyl-5-nitrophenyl)-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905465
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 140761252

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 169075272) is N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(F)c(NC(=O)c2cc(C(F)(F)F)ccn2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BMIWJQXBCCJPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF4N2O3/c1-11-8-14(22)15(10-13(11)21-29-18(2,3)19(4,5)30-21)27-17(28)16-9-12(6-7-26-16)20(23,24)25/h6-10H,1-5H3,(H,27,28).
What are the key properties of N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 424.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169075272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).