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

C19H19BClF3N2O3 — CID 163894758

IUPACN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1(C)OB(c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2Cl)OC1(C)C
InChIInChI=1S/C19H19BClF3N2O3/c1-17(2)18(3,4)29-20(28-17)13-10-12(5-6-14(13)21)26-16(27)15-9-11(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H,26,27)
InChIKeyQEQNFYJUNZGRJQ-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.31
Rot. Bonds3

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

N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 163894758) has the molecular formula C19H19BClF3N2O3 and a molecular weight of 426.63 g/mol. Its IUPAC name is N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID163894758
Molecular FormulaC19H19BClF3N2O3
Molecular Weight426.63 g/mol
Exact Mass426.11
IUPAC NameN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1(C)OB(c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2Cl)OC1(C)C
InChIInChI=1S/C19H19BClF3N2O3/c1-17(2)18(3,4)29-20(28-17)13-10-12(5-6-14(13)21)26-16(27)15-9-11(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H,26,27)
InChIKeyQEQNFYJUNZGRJQ-UHFFFAOYSA-N
XLogP4.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.31
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-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 169075272
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408534
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide
CID 66895871
N-[4-methyl-3-(2-trimethylsilylethynyl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164572625
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283498
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 171393278
4-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 132587573
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
CID 164655745

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 163894758) is N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CC1(C)OB(c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2Cl)OC1(C)C.
What is the InChIKey of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is QEQNFYJUNZGRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BClF3N2O3/c1-17(2)18(3,4)29-20(28-17)13-10-12(5-6-14(13)21)26-16(27)15-9-11(7-8-25-15)19(22,23)24/h5-10H,1-4H3,(H,26,27).
What are the key properties of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 426.63 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 163894758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).