N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide

C28H28FIN2O3 — CID 23774594

IUPACN-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
SMILESO=C1CC(N(Cc2ccc(F)cc2)C(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C28H28FIN2O3/c29-21-3-1-17(2-4-21)16-31(27(35)28-13-18-9-19(14-28)11-20(10-18)15-28)24-12-25(33)32(26(24)34)23-7-5-22(30)6-8-23/h1-8,18-20,24H,9-16H2
InChIKeyRGDARTLQOLJYSJ-UHFFFAOYSA-N
MW586.45 g/mol
LogP5.31
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide

N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide (PubChem CID 23774594) has the molecular formula C28H28FIN2O3 and a molecular weight of 586.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
PubChem CID23774594
Molecular FormulaC28H28FIN2O3
Molecular Weight586.45 g/mol
Exact Mass586.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
SMILESO=C1CC(N(Cc2ccc(F)cc2)C(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C28H28FIN2O3/c29-21-3-1-17(2-4-21)16-31(27(35)28-13-18-9-19(14-28)11-20(10-18)15-28)24-12-25(33)32(26(24)34)23-7-5-22(30)6-8-23/h1-8,18-20,24H,9-16H2
InChIKeyRGDARTLQOLJYSJ-UHFFFAOYSA-N
XLogP5.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23774596
N-cyclohexyl-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23832441
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23916633
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 23916670
N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
CID 25049308
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide
CID 23888664
ethyl 4-[3-[adamantane-1-carbonyl(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832454
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23860826
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 23802029
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23802165
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 23943166

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide (CID 23774594) is N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide is O=C1CC(N(Cc2ccc(F)cc2)C(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is RGDARTLQOLJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FIN2O3/c29-21-3-1-17(2-4-21)16-31(27(35)28-13-18-9-19(14-28)11-20(10-18)15-28)24-12-25(33)32(26(24)34)23-7-5-22(30)6-8-23/h1-8,18-20,24H,9-16H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide?
N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 586.45 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 23774594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).