5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide

C26H20BrF2N5O — CID 10280283

IUPAC5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)N(Cc1ccc(F)cc1F)Cc1nncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H20BrF2N5O/c1-17-2-8-21(27)10-23(17)26(35)33(14-20-7-9-22(28)11-24(20)29)15-25-32-31-16-34(25)13-19-5-3-18(12-30)4-6-19/h2-11,16H,13-15H2,1H3
InChIKeyRZHGHEZPVHJHRT-UHFFFAOYSA-N
MW536.38 g/mol
LogP5.39
Rot. Bonds7

About 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide

5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide (PubChem CID 10280283) has the molecular formula C26H20BrF2N5O and a molecular weight of 536.38 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide
PubChem CID10280283
Molecular FormulaC26H20BrF2N5O
Molecular Weight536.38 g/mol
Exact Mass535.08
IUPAC Name5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)N(Cc1ccc(F)cc1F)Cc1nncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C26H20BrF2N5O/c1-17-2-8-21(27)10-23(17)26(35)33(14-20-7-9-22(28)11-24(20)29)15-25-32-31-16-34(25)13-19-5-3-18(12-30)4-6-19/h2-11,16H,13-15H2,1H3
InChIKeyRZHGHEZPVHJHRT-UHFFFAOYSA-N
XLogP5.39
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.38
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide?
The IUPAC name of 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide (CID 10280283) is 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)N(Cc1ccc(F)cc1F)Cc1nncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide?
The InChIKey is RZHGHEZPVHJHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2N5O/c1-17-2-8-21(27)10-23(17)26(35)33(14-20-7-9-22(28)11-24(20)29)15-25-32-31-16-34(25)13-19-5-3-18(12-30)4-6-19/h2-11,16H,13-15H2,1H3.
What are the key properties of 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide?
5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide has a molecular weight of 536.38 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(4-cyanophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 10280283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).