N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide

C28H26IN3O2 — CID 70830042

IUPACN-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide
SMILESCCc1ccccc1-c1nc(C(O)c2ccccc2)c(NC(=O)Cc2ccc(I)cc2)nc1C
InChIInChI=1S/C28H26IN3O2/c1-3-20-9-7-8-12-23(20)25-18(2)30-28(26(32-25)27(34)21-10-5-4-6-11-21)31-24(33)17-19-13-15-22(29)16-14-19/h4-16,27,34H,3,17H2,1-2H3,(H,30,31,33)
InChIKeyYQSFSUYFZFETHT-UHFFFAOYSA-N
MW563.44 g/mol
LogP5.88
Rot. Bonds7

About N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide

N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide (PubChem CID 70830042) has the molecular formula C28H26IN3O2 and a molecular weight of 563.44 g/mol. Its IUPAC name is N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide
PubChem CID70830042
Molecular FormulaC28H26IN3O2
Molecular Weight563.44 g/mol
Exact Mass563.11
IUPAC NameN-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide
SMILESCCc1ccccc1-c1nc(C(O)c2ccccc2)c(NC(=O)Cc2ccc(I)cc2)nc1C
InChIInChI=1S/C28H26IN3O2/c1-3-20-9-7-8-12-23(20)25-18(2)30-28(26(32-25)27(34)21-10-5-4-6-11-21)31-24(33)17-19-13-15-22(29)16-14-19/h4-16,27,34H,3,17H2,1-2H3,(H,30,31,33)
InChIKeyYQSFSUYFZFETHT-UHFFFAOYSA-N
XLogP5.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide?
The IUPAC name of N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide (CID 70830042) is N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide.
What is the SMILES notation for N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide?
The canonical SMILES for N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide is CCc1ccccc1-c1nc(C(O)c2ccccc2)c(NC(=O)Cc2ccc(I)cc2)nc1C.
What is the InChIKey of N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide?
The InChIKey is YQSFSUYFZFETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26IN3O2/c1-3-20-9-7-8-12-23(20)25-18(2)30-28(26(32-25)27(34)21-10-5-4-6-11-21)31-24(33)17-19-13-15-22(29)16-14-19/h4-16,27,34H,3,17H2,1-2H3,(H,30,31,33).
What are the key properties of N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide?
N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide has a molecular weight of 563.44 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-ethylphenyl)-3-[hydroxy(phenyl)methyl]-6-methylpyrazin-2-yl]-2-(4-iodophenyl)acetamide is sourced from PubChem (CID 70830042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).