4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide

C23H22FIN2O2 — CID 170055109

IUPAC4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-c2ccnc(COc3ccc(C(C)(F)I)cc3)c2)cc1C
InChIInChI=1S/C23H22FIN2O2/c1-15-12-16(4-9-21(15)22(28)26-3)17-10-11-27-19(13-17)14-29-20-7-5-18(6-8-20)23(2,24)25/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyKLMAAROOQPSHCJ-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.57
Rot. Bonds6

About 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide

4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide (PubChem CID 170055109) has the molecular formula C23H22FIN2O2 and a molecular weight of 504.34 g/mol. Its IUPAC name is 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide
PubChem CID170055109
Molecular FormulaC23H22FIN2O2
Molecular Weight504.34 g/mol
Exact Mass504.07
IUPAC Name4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(-c2ccnc(COc3ccc(C(C)(F)I)cc3)c2)cc1C
InChIInChI=1S/C23H22FIN2O2/c1-15-12-16(4-9-21(15)22(28)26-3)17-10-11-27-19(13-17)14-29-20-7-5-18(6-8-20)23(2,24)25/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyKLMAAROOQPSHCJ-UHFFFAOYSA-N
XLogP5.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide (CID 170055109) is 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(-c2ccnc(COc3ccc(C(C)(F)I)cc3)c2)cc1C.
What is the InChIKey of 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide?
The InChIKey is KLMAAROOQPSHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FIN2O2/c1-15-12-16(4-9-21(15)22(28)26-3)17-10-11-27-19(13-17)14-29-20-7-5-18(6-8-20)23(2,24)25/h4-13H,14H2,1-3H3,(H,26,28).
What are the key properties of 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide?
4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide has a molecular weight of 504.34 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(1-fluoro-1-iodoethyl)phenoxy]methyl]-4-pyridinyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 170055109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).