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

C23H25F3IN3O4 — CID 67051595

IUPAC[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate
SMILESCOCC(C)NCC1(OC(C)=O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C23H25F3IN3O4/c1-13(9-33-3)28-10-23(34-14(2)31)11-30(12-23)22(32)16-5-6-17(24)20(26)21(16)29-19-7-4-15(27)8-18(19)25/h4-8,13,28-29H,9-12H2,1-3H3
InChIKeyQOZRGQGNZGUVSS-UHFFFAOYSA-N
MW591.37 g/mol
LogP3.83
Rot. Bonds9

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

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate (PubChem CID 67051595) has the molecular formula C23H25F3IN3O4 and a molecular weight of 591.37 g/mol. Its IUPAC name is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate
PubChem CID67051595
Molecular FormulaC23H25F3IN3O4
Molecular Weight591.37 g/mol
Exact Mass591.08
IUPAC Name[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate
SMILESCOCC(C)NCC1(OC(C)=O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C23H25F3IN3O4/c1-13(9-33-3)28-10-23(34-14(2)31)11-30(12-23)22(32)16-5-6-17(24)20(26)21(16)29-19-7-4-15(27)8-18(19)25/h4-8,13,28-29H,9-12H2,1-3H3
InChIKeyQOZRGQGNZGUVSS-UHFFFAOYSA-N
XLogP3.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate?
The IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate (CID 67051595) is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate.
What is the SMILES notation for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate?
The canonical SMILES for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate is COCC(C)NCC1(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-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate?
The InChIKey is QOZRGQGNZGUVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3IN3O4/c1-13(9-33-3)28-10-23(34-14(2)31)11-30(12-23)22(32)16-5-6-17(24)20(26)21(16)29-19-7-4-15(27)8-18(19)25/h4-8,13,28-29H,9-12H2,1-3H3.
What are the key properties of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate?
[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate has a molecular weight of 591.37 g/mol, XLogP of 3.83, 9 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-[(1-methoxypropan-2-ylamino)methyl]azetidin-3-yl] acetate is sourced from PubChem (CID 67051595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).