N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide

C26H32FIN2O3 — CID 10078553

IUPACN-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide
SMILESO=C(Cc1ccc(I)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2OCCCO2)CC1
InChIInChI=1S/C26H32FIN2O3/c27-22-6-2-21(3-7-22)19-30(25(31)18-20-4-8-23(28)9-5-20)24-10-13-29(14-11-24)15-12-26-32-16-1-17-33-26/h2-9,24,26H,1,10-19H2
InChIKeyNWXHJIXUYDTDBI-UHFFFAOYSA-N
MW566.46 g/mol
LogP4.62
Rot. Bonds8

About N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide

N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide (PubChem CID 10078553) has the molecular formula C26H32FIN2O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide
PubChem CID10078553
Molecular FormulaC26H32FIN2O3
Molecular Weight566.46 g/mol
Exact Mass566.14
IUPAC NameN-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide
SMILESO=C(Cc1ccc(I)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2OCCCO2)CC1
InChIInChI=1S/C26H32FIN2O3/c27-22-6-2-21(3-7-22)19-30(25(31)18-20-4-8-23(28)9-5-20)24-10-13-29(14-11-24)15-12-26-32-16-1-17-33-26/h2-9,24,26H,1,10-19H2
InChIKeyNWXHJIXUYDTDBI-UHFFFAOYSA-N
XLogP4.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dihydroxybutanedioic acid;N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide
CID 10078552
N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-yloxyphenyl)acetamide;oxalic acid
CID 10077081
N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10416174
N-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 10369884
N-[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10394247
N-[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10394246
N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10100897
N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10100539
N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 66659925
2-(4-iodophenyl)-N-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 68956341
N-[(4-fluorophenyl)methyl]-N-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10348614
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 78814100

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?
The IUPAC name of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide (CID 10078553) is N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide.
What is the SMILES notation for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?
The canonical SMILES for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide is O=C(Cc1ccc(I)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2OCCCO2)CC1.
What is the InChIKey of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?
The InChIKey is NWXHJIXUYDTDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FIN2O3/c27-22-6-2-21(3-7-22)19-30(25(31)18-20-4-8-23(28)9-5-20)24-10-13-29(14-11-24)15-12-26-32-16-1-17-33-26/h2-9,24,26H,1,10-19H2.
What are the key properties of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide?
N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide has a molecular weight of 566.46 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-iodophenyl)acetamide is sourced from PubChem (CID 10078553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).