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

C21H23FIN3O2 — CID 166640206

IUPAC[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccc(I)cc1F)N1CC(O)([C@H]2CCCCN2)C1
InChIInChI=1S/C21H23FIN3O2/c22-16-11-14(23)8-9-18(16)25-17-6-2-1-5-15(17)20(27)26-12-21(28,13-26)19-7-3-4-10-24-19/h1-2,5-6,8-9,11,19,24-25,28H,3-4,7,10,12-13H2/t19-/m1/s1
InChIKeyYZPSXSZMPVMUTG-LJQANCHMSA-N
MW495.34 g/mol
LogP3.50
Rot. Bonds4

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

[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone (PubChem CID 166640206) has the molecular formula C21H23FIN3O2 and a molecular weight of 495.34 g/mol. Its IUPAC name is [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
PubChem CID166640206
Molecular FormulaC21H23FIN3O2
Molecular Weight495.34 g/mol
Exact Mass495.08
IUPAC Name[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccccc1Nc1ccc(I)cc1F)N1CC(O)([C@H]2CCCCN2)C1
InChIInChI=1S/C21H23FIN3O2/c22-16-11-14(23)8-9-18(16)25-17-6-2-1-5-15(17)20(27)26-12-21(28,13-26)19-7-3-4-10-24-19/h1-2,5-6,8-9,11,19,24-25,28H,3-4,7,10,12-13H2/t19-/m1/s1
InChIKeyYZPSXSZMPVMUTG-LJQANCHMSA-N
XLogP3.50
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 53.50
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

[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-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-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 58222297
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 141178688
[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 129230479
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
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072
CID 171383045
CID 171383045
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 59469157

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone (CID 166640206) is [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone is O=C(c1ccccc1Nc1ccc(I)cc1F)N1CC(O)([C@H]2CCCCN2)C1.
What is the InChIKey of [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is YZPSXSZMPVMUTG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23FIN3O2/c22-16-11-14(23)8-9-18(16)25-17-6-2-1-5-15(17)20(27)26-12-21(28,13-26)19-7-3-4-10-24-19/h1-2,5-6,8-9,11,19,24-25,28H,3-4,7,10,12-13H2/t19-/m1/s1.
What are the key properties of [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone?
[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 495.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 166640206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).