[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate

C24H27F3IN3O4 — CID 68808117

IUPAC[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate
SMILESCCCOCCNCC1(OC(C)=O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C24H27F3IN3O4/c1-3-9-34-10-8-29-12-24(35-15(2)32)13-31(14-24)23(33)17-5-6-18(25)21(27)22(17)30-20-7-4-16(28)11-19(20)26/h4-7,11,29-30H,3,8-10,12-14H2,1-2H3
InChIKeyJPXXLWXSSHYJGY-UHFFFAOYSA-N
MW605.40 g/mol
LogP4.23
Rot. Bonds11

About [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate (PubChem CID 68808117) has the molecular formula C24H27F3IN3O4 and a molecular weight of 605.40 g/mol. Its IUPAC name is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate
PubChem CID68808117
Molecular FormulaC24H27F3IN3O4
Molecular Weight605.40 g/mol
Exact Mass605.10
IUPAC Name[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate
SMILESCCCOCCNCC1(OC(C)=O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C24H27F3IN3O4/c1-3-9-34-10-8-29-12-24(35-15(2)32)13-31(14-24)23(33)17-5-6-18(25)21(27)22(17)30-20-7-4-16(28)11-19(20)26/h4-7,11,29-30H,3,8-10,12-14H2,1-2H3
InChIKeyJPXXLWXSSHYJGY-UHFFFAOYSA-N
XLogP4.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]azetidin-3-yl] acetate
CID 67051753
[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate
CID 67051653
[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate
CID 67051595
[3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59468998
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone
CID 87695067
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045
N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide
CID 59469153
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone
CID 87250296
tert-butyl-[3-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]propyl]carbamic acid
CID 67051668
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone
CID 123837483
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone
CID 25158478
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate?
The IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate (CID 68808117) is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate.
What is the SMILES notation for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate?
The canonical SMILES for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate is CCCOCCNCC1(OC(C)=O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.
What is the InChIKey of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate?
The InChIKey is JPXXLWXSSHYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3IN3O4/c1-3-9-34-10-8-29-12-24(35-15(2)32)13-31(14-24)23(33)17-5-6-18(25)21(27)22(17)30-20-7-4-16(28)11-19(20)26/h4-7,11,29-30H,3,8-10,12-14H2,1-2H3.
What are the key properties of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate?
[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate has a molecular weight of 605.40 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-propoxyethylamino)methyl]azetidin-3-yl] acetate is sourced from PubChem (CID 68808117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).