N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid

C42H28BBrCl4F10N4O4 — CID 159679340

IUPACN-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid
SMILESO=C(NCC(F)(F)c1ncc(-c2ccc(Cl)cc2)cc1Cl)c1ccccc1C(F)(F)F.O=C(NCC(F)(F)c1ncc(Br)cc1Cl)c1ccccc1C(F)(F)F.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2F5N2O.C15H9BrClF5N2O.C6H6BClO2/c22-14-7-5-12(6-8-14)13-9-17(23)18(29-10-13)20(24,25)11-30-19(31)15-3-1-2-4-16(15)21(26,27)28;16-8-5-11(17)12(23-6-8)14(18,19)7-24-13(25)9-3-1-2-4-10(9)15(20,21)22;8-6-3-1-5(2-4-6)7(9)10/h1-10H,11H2,(H,30,31);1-6H,7H2,(H,24,25);1-4,9-10H
InChIKeyMVABABHARUSLIB-UHFFFAOYSA-N
MW1075.22 g/mol
LogP11.65
Rot. Bonds10

About N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid

N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid (PubChem CID 159679340) has the molecular formula C42H28BBrCl4F10N4O4 and a molecular weight of 1075.22 g/mol. Its IUPAC name is N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid.

Molecular Properties

Compound NameN-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid
PubChem CID159679340
Molecular FormulaC42H28BBrCl4F10N4O4
Molecular Weight1075.22 g/mol
Exact Mass1072.00
IUPAC NameN-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid
SMILESO=C(NCC(F)(F)c1ncc(-c2ccc(Cl)cc2)cc1Cl)c1ccccc1C(F)(F)F.O=C(NCC(F)(F)c1ncc(Br)cc1Cl)c1ccccc1C(F)(F)F.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2F5N2O.C15H9BrClF5N2O.C6H6BClO2/c22-14-7-5-12(6-8-14)13-9-17(23)18(29-10-13)20(24,25)11-30-19(31)15-3-1-2-4-16(15)21(26,27)28;16-8-5-11(17)12(23-6-8)14(18,19)7-24-13(25)9-3-1-2-4-10(9)15(20,21)22;8-6-3-1-5(2-4-6)7(9)10/h1-10H,11H2,(H,30,31);1-6H,7H2,(H,24,25);1-4,9-10H
InChIKeyMVABABHARUSLIB-UHFFFAOYSA-N
XLogP11.65
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.22
LogP ≤ 511.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid with MolForge

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Related Compounds

N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118025025
N-[2-[3-chloro-5-(4-isocyanophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 140733406
N-[2-[3-chloro-5-(4-methoxyphenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118033974
N-[2-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578730
N-[2,2-difluoro-2-[2-fluoro-4-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578719
N-[(2Z)-2-(5-bromo-3-chloro-2-pyridinyl)-2-methoxyiminoethyl]-2-(trifluoromethyl)benzamide
CID 141385424
N-[2-[4-(2-acetamido-4-pyridinyl)-2-chlorophenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126578714
N-[2-[4-(6-acetamido-3-pyridinyl)-2-(trifluoromethyl)phenyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 126586990
N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide
CID 123613302
N-[2,2-difluoro-2-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 121304779
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-2-(trifluoromethyl)benzamide
CID 74766847
N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578741

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid?
The IUPAC name of N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid (CID 159679340) is N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid.
What is the SMILES notation for N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid?
The canonical SMILES for N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid is O=C(NCC(F)(F)c1ncc(-c2ccc(Cl)cc2)cc1Cl)c1ccccc1C(F)(F)F.O=C(NCC(F)(F)c1ncc(Br)cc1Cl)c1ccccc1C(F)(F)F.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid?
The InChIKey is MVABABHARUSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F5N2O.C15H9BrClF5N2O.C6H6BClO2/c22-14-7-5-12(6-8-14)13-9-17(23)18(29-10-13)20(24,25)11-30-19(31)15-3-1-2-4-16(15)21(26,27)28;16-8-5-11(17)12(23-6-8)14(18,19)7-24-13(25)9-3-1-2-4-10(9)15(20,21)22;8-6-3-1-5(2-4-6)7(9)10/h1-10H,11H2,(H,30,31);1-6H,7H2,(H,24,25);1-4,9-10H.
What are the key properties of N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid?
N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid has a molecular weight of 1075.22 g/mol, XLogP of 11.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-3-chloro-2-pyridinyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide;(4-chlorophenyl)boronic acid is sourced from PubChem (CID 159679340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).