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

C21H22F3IN3O2+ — CID 71772577

IUPAC[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1
InChIInChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1
InChIKeyBSMCAPRUBJMWDF-KRWDZBQOSA-O
MW532.32 g/mol
LogP2.75
Rot. Bonds4

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone (PubChem CID 71772577) has the molecular formula C21H22F3IN3O2+ and a molecular weight of 532.32 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone
PubChem CID71772577
Molecular FormulaC21H22F3IN3O2+
Molecular Weight532.32 g/mol
Exact Mass532.07
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1
InChIInChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1
InChIKeyBSMCAPRUBJMWDF-KRWDZBQOSA-O
XLogP2.75
TPSA69.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.32
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone (CID 71772577) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1.
What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone?
The InChIKey is BSMCAPRUBJMWDF-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1.
What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone?
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone has a molecular weight of 532.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-1-ium-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 71772577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).