[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

C21H22F2IN3O — CID 141178688

IUPAC[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1Nc1ccc(I)cc1F)N1CC([C@@H]2CCCCN2)C1
InChIInChI=1S/C21H22F2IN3O/c22-16-5-3-4-15(20(16)26-19-8-7-14(24)10-17(19)23)21(28)27-11-13(12-27)18-6-1-2-9-25-18/h3-5,7-8,10,13,18,25-26H,1-2,6,9,11-12H2/t18-/m0/s1
InChIKeyKOXLPFOVLOFYQM-SFHVURJKSA-N
MW497.33 g/mol
LogP4.53
Rot. Bonds4

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

[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 141178688) has the molecular formula C21H22F2IN3O and a molecular weight of 497.33 g/mol. Its IUPAC name is [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
PubChem CID141178688
Molecular FormulaC21H22F2IN3O
Molecular Weight497.33 g/mol
Exact Mass497.08
IUPAC Name[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1Nc1ccc(I)cc1F)N1CC([C@@H]2CCCCN2)C1
InChIInChI=1S/C21H22F2IN3O/c22-16-5-3-4-15(20(16)26-19-8-7-14(24)10-17(19)23)21(28)27-11-13(12-27)18-6-1-2-9-25-18/h3-5,7-8,10,13,18,25-26H,1-2,6,9,11-12H2/t18-/m0/s1
InChIKeyKOXLPFOVLOFYQM-SFHVURJKSA-N
XLogP4.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 69102499
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
CID 68513262
[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)-N-hydroxybenzamide
CID 150172306
2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 113336142
[3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 138608495
[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 91538558
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 151479405
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (CID 141178688) is [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is O=C(c1cccc(F)c1Nc1ccc(I)cc1F)N1CC([C@@H]2CCCCN2)C1.
What is the InChIKey of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is KOXLPFOVLOFYQM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2IN3O/c22-16-5-3-4-15(20(16)26-19-8-7-14(24)10-17(19)23)21(28)27-11-13(12-27)18-6-1-2-9-25-18/h3-5,7-8,10,13,18,25-26H,1-2,6,9,11-12H2/t18-/m0/s1.
What are the key properties of [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone?
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 497.33 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 141178688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).