N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide

C17H13F3IN3O3 — CID 87589073

IUPACN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N(O)C(=O)C1CNC1
InChIInChI=1S/C17H13F3IN3O3/c18-11-3-2-10(17(26)24(27)16(25)8-6-22-7-8)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,8,22-23,27H,6-7H2
InChIKeyHESKHFRLKKPLJA-UHFFFAOYSA-N
MW491.21 g/mol
LogP3.03
Rot. Bonds4

About N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide (PubChem CID 87589073) has the molecular formula C17H13F3IN3O3 and a molecular weight of 491.21 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide
PubChem CID87589073
Molecular FormulaC17H13F3IN3O3
Molecular Weight491.21 g/mol
Exact Mass491.00
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N(O)C(=O)C1CNC1
InChIInChI=1S/C17H13F3IN3O3/c18-11-3-2-10(17(26)24(27)16(25)8-6-22-7-8)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,8,22-23,27H,6-7H2
InChIKeyHESKHFRLKKPLJA-UHFFFAOYSA-N
XLogP3.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.21
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one
CID 175047798
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
CID 68513262
1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide
CID 57448422
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
CID 25027256
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 167361757
3,4-difluoro-2-N-(2-fluoro-4-iodophenyl)benzene-1,2-diamine
CID 59386306
2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 91538558
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
3,4-difluoro-N-[3-(3-fluoroanilino)propyl]-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)benzamide
CID 143702227

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide (CID 87589073) is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N(O)C(=O)C1CNC1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide?
The InChIKey is HESKHFRLKKPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3IN3O3/c18-11-3-2-10(17(26)24(27)16(25)8-6-22-7-8)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,8,22-23,27H,6-7H2.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide?
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide has a molecular weight of 491.21 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide is sourced from PubChem (CID 87589073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).