N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C25H29BF3N5O3 — CID 177157043

IUPACN-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc(-c2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n(C)n2)cc1
InChIInChI=1S/C25H29BF3N5O3/c1-23(2)24(3,4)37-26(36-23)18-11-13-19(14-12-18)30-22-31-20(32-34(22)6)16-7-9-17(10-8-16)21(35)33(5)15-25(27,28)29/h7-14H,15H2,1-6H3,(H,30,31,32)
InChIKeyYJEIMRVNFRKGTQ-UHFFFAOYSA-N
MW515.35 g/mol
LogP4.16
Rot. Bonds6

About N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 177157043) has the molecular formula C25H29BF3N5O3 and a molecular weight of 515.35 g/mol. Its IUPAC name is N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID177157043
Molecular FormulaC25H29BF3N5O3
Molecular Weight515.35 g/mol
Exact Mass515.23
IUPAC NameN-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc(-c2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n(C)n2)cc1
InChIInChI=1S/C25H29BF3N5O3/c1-23(2)24(3,4)37-26(36-23)18-11-13-19(14-12-18)30-22-31-20(32-34(22)6)16-7-9-17(10-8-16)21(35)33(5)15-25(27,28)29/h7-14H,15H2,1-6H3,(H,30,31,32)
InChIKeyYJEIMRVNFRKGTQ-UHFFFAOYSA-N
XLogP4.16
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 177157043) is N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is CN(CC(F)(F)F)C(=O)c1ccc(-c2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n(C)n2)cc1.
What is the InChIKey of N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YJEIMRVNFRKGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BF3N5O3/c1-23(2)24(3,4)37-26(36-23)18-11-13-19(14-12-18)30-22-31-20(32-34(22)6)16-7-9-17(10-8-16)21(35)33(5)15-25(27,28)29/h7-14H,15H2,1-6H3,(H,30,31,32).
What are the key properties of N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 515.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 177157043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).