2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide

C23H19BrF2N4O — CID 167951276

IUPAC2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide
SMILESCN(Cc1cn(Cc2ccc(F)cc2F)nn1)C(=O)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C23H19BrF2N4O/c1-29(23(31)10-15-7-9-21(24)20-5-3-2-4-19(15)20)13-18-14-30(28-27-18)12-16-6-8-17(25)11-22(16)26/h2-9,11,14H,10,12-13H2,1H3
InChIKeyMROQCOSOSOSAKK-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.72
Rot. Bonds6

About 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide

2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide (PubChem CID 167951276) has the molecular formula C23H19BrF2N4O and a molecular weight of 485.33 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide
PubChem CID167951276
Molecular FormulaC23H19BrF2N4O
Molecular Weight485.33 g/mol
Exact Mass484.07
IUPAC Name2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide
SMILESCN(Cc1cn(Cc2ccc(F)cc2F)nn1)C(=O)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C23H19BrF2N4O/c1-29(23(31)10-15-7-9-21(24)20-5-3-2-4-19(15)20)13-18-14-30(28-27-18)12-16-6-8-17(25)11-22(16)26/h2-9,11,14H,10,12-13H2,1H3
InChIKeyMROQCOSOSOSAKK-UHFFFAOYSA-N
XLogP4.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide (CID 167951276) is 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide is CN(Cc1cn(Cc2ccc(F)cc2F)nn1)C(=O)Cc1ccc(Br)c2ccccc12.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide?
The InChIKey is MROQCOSOSOSAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2N4O/c1-29(23(31)10-15-7-9-21(24)20-5-3-2-4-19(15)20)13-18-14-30(28-27-18)12-16-6-8-17(25)11-22(16)26/h2-9,11,14H,10,12-13H2,1H3.
What are the key properties of 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide?
2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide has a molecular weight of 485.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 167951276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).