[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone

C21H22F2IN3O2 — CID 69102499

IUPAC[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
SMILESO=C(c1cccc(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1
InChIInChI=1S/C21H22F2IN3O2/c22-15-5-3-4-14(19(15)26-17-8-7-13(24)10-16(17)23)20(28)27-11-21(29,12-27)18-6-1-2-9-25-18/h3-5,7-8,10,18,25-26,29H,1-2,6,9,11-12H2
InChIKeyZBUWGJXWWFFEIM-UHFFFAOYSA-N
MW513.33 g/mol
LogP3.64
Rot. Bonds4

About [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone

[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone (PubChem CID 69102499) has the molecular formula C21H22F2IN3O2 and a molecular weight of 513.33 g/mol. Its IUPAC name is [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
PubChem CID69102499
Molecular FormulaC21H22F2IN3O2
Molecular Weight513.33 g/mol
Exact Mass513.07
IUPAC Name[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
SMILESO=C(c1cccc(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1
InChIInChI=1S/C21H22F2IN3O2/c22-15-5-3-4-14(19(15)26-17-8-7-13(24)10-16(17)23)20(28)27-11-21(29,12-27)18-6-1-2-9-25-18/h3-5,7-8,10,18,25-26,29H,1-2,6,9,11-12H2
InChIKeyZBUWGJXWWFFEIM-UHFFFAOYSA-N
XLogP3.64
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
CID 166640206
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 141178688
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 58222307
4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one
CID 58222213
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-pyrrolidin-2-ylazetidin-1-yl)methanone
CID 58222142
[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 129230479
[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 58222297
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072
1-[[8-fluoro-7-(2-fluoro-4-iodoanilino)imidazo[1,2-a]pyridin-6-yl]-hydroxymethyl]-3-[(2S)-piperidin-2-yl]azetidin-3-ol
CID 146319693
3-fluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxybenzamide
CID 150172306
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone
CID 25158478

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
The IUPAC name of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone (CID 69102499) is [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone.
What is the SMILES notation for [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
The canonical SMILES for [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone is O=C(c1cccc(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1.
What is the InChIKey of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
The InChIKey is ZBUWGJXWWFFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2IN3O2/c22-15-5-3-4-14(19(15)26-17-8-7-13(24)10-16(17)23)20(28)27-11-21(29,12-27)18-6-1-2-9-25-18/h3-5,7-8,10,18,25-26,29H,1-2,6,9,11-12H2.
What are the key properties of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone?
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone has a molecular weight of 513.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone is sourced from PubChem (CID 69102499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).