[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone

C21H16F3IN2O2S — CID 175050408

IUPAC[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(Cc2cccs2)C1
InChIInChI=1S/C21H16F3IN2O2S/c22-15-5-4-14(19(18(15)24)26-17-6-3-12(25)8-16(17)23)20(28)27-10-21(29,11-27)9-13-2-1-7-30-13/h1-8,26,29H,9-11H2
InChIKeyBAVRWYUMANESPL-UHFFFAOYSA-N
MW544.34 g/mol
LogP4.94
Rot. Bonds5

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone (PubChem CID 175050408) has the molecular formula C21H16F3IN2O2S and a molecular weight of 544.34 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone
PubChem CID175050408
Molecular FormulaC21H16F3IN2O2S
Molecular Weight544.34 g/mol
Exact Mass543.99
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(Cc2cccs2)C1
InChIInChI=1S/C21H16F3IN2O2S/c22-15-5-4-14(19(18(15)24)26-17-6-3-12(25)8-16(17)23)20(28)27-10-21(29,11-27)9-13-2-1-7-30-13/h1-8,26,29H,9-11H2
InChIKeyBAVRWYUMANESPL-UHFFFAOYSA-N
XLogP4.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(thiophen-2-ylmethyl)azetidin-1-yl]methanone?
The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone (CID 175050408) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone?
The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(Cc2cccs2)C1.
What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone?
The InChIKey is BAVRWYUMANESPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3IN2O2S/c22-15-5-4-14(19(18(15)24)26-17-6-3-12(25)8-16(17)23)20(28)27-10-21(29,11-27)9-13-2-1-7-30-13/h1-8,26,29H,9-11H2.
What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone?
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone has a molecular weight of 544.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-(thiophen-2-ylmethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 175050408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).