1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone

C21H12F6INO2 — CID 58431569

IUPAC1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone
SMILESO=C(COCc1c(F)c(F)c(F)c(F)c1F)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C21H12F6INO2/c22-15-6-12(28)2-1-10(15)5-11-7-29-4-3-13(11)16(30)9-31-8-14-17(23)19(25)21(27)20(26)18(14)24/h1-4,6-7H,5,8-9H2
InChIKeyOITCAPTUPQGUOF-UHFFFAOYSA-N
MW551.22 g/mol
LogP5.51
Rot. Bonds7

About 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone

1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone (PubChem CID 58431569) has the molecular formula C21H12F6INO2 and a molecular weight of 551.22 g/mol. Its IUPAC name is 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone.

Molecular Properties

Compound Name1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone
PubChem CID58431569
Molecular FormulaC21H12F6INO2
Molecular Weight551.22 g/mol
Exact Mass550.98
IUPAC Name1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone
SMILESO=C(COCc1c(F)c(F)c(F)c(F)c1F)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C21H12F6INO2/c22-15-6-12(28)2-1-10(15)5-11-7-29-4-3-13(11)16(30)9-31-8-14-17(23)19(25)21(27)20(26)18(14)24/h1-4,6-7H,5,8-9H2
InChIKeyOITCAPTUPQGUOF-UHFFFAOYSA-N
XLogP5.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.22
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
CID 58431489
3-[(2-fluoro-4-iodophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 58431576
N-[(1R)-1,2-dihydroxyethoxy]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 163863408
1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone
CID 58431558
1-[3-[(2-fluoro-4-iodophenyl)methyl]thieno[3,2-c]pyridin-2-yl]-2-(2-hydroxyethoxy)ethanone
CID 123161844
3-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 161217817
1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 148535878
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide
CID 58431453
2-bromo-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 58431460
1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 58431486
6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-(2-hydroxyethoxy)acetyl]-2,3-dihydroisoindol-1-one
CID 58277494

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone?
The IUPAC name of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone (CID 58431569) is 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone.
What is the SMILES notation for 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone?
The canonical SMILES for 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone is O=C(COCc1c(F)c(F)c(F)c(F)c1F)c1ccncc1Cc1ccc(I)cc1F.
What is the InChIKey of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone?
The InChIKey is OITCAPTUPQGUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6INO2/c22-15-6-12(28)2-1-10(15)5-11-7-29-4-3-13(11)16(30)9-31-8-14-17(23)19(25)21(27)20(26)18(14)24/h1-4,6-7H,5,8-9H2.
What are the key properties of 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone?
1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone has a molecular weight of 551.22 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone is sourced from PubChem (CID 58431569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).