N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide

C26H23FIN5O2 — CID 70928798

IUPACN-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide
SMILESCC(C)(NC(=O)c1ccc(I)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H23FIN5O2/c1-26(2,31-23(34)19-10-14-21(28)15-11-19)24(35)30-25-29-22(18-8-12-20(27)13-9-18)33(32-25)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,31,34)(H,30,32,35)
InChIKeyIJHVOAJLGVAFSN-UHFFFAOYSA-N
MW583.41 g/mol
LogP4.88
Rot. Bonds7

About N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide

N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide (PubChem CID 70928798) has the molecular formula C26H23FIN5O2 and a molecular weight of 583.41 g/mol. Its IUPAC name is N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide
PubChem CID70928798
Molecular FormulaC26H23FIN5O2
Molecular Weight583.41 g/mol
Exact Mass583.09
IUPAC NameN-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide
SMILESCC(C)(NC(=O)c1ccc(I)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H23FIN5O2/c1-26(2,31-23(34)19-10-14-21(28)15-11-19)24(35)30-25-29-22(18-8-12-20(27)13-9-18)33(32-25)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,31,34)(H,30,32,35)
InChIKeyIJHVOAJLGVAFSN-UHFFFAOYSA-N
XLogP4.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.41
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide?
The IUPAC name of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide (CID 70928798) is N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide.
What is the SMILES notation for N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide?
The canonical SMILES for N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide is CC(C)(NC(=O)c1ccc(I)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide?
The InChIKey is IJHVOAJLGVAFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FIN5O2/c1-26(2,31-23(34)19-10-14-21(28)15-11-19)24(35)30-25-29-22(18-8-12-20(27)13-9-18)33(32-25)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H,31,34)(H,30,32,35).
What are the key properties of N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide?
N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide has a molecular weight of 583.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide is sourced from PubChem (CID 70928798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).