5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide

C17H15ClF3IN2O4 — CID 22285996

IUPAC5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
SMILESCOCC(O)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H15ClF3IN2O4/c1-27-6-9(25)7-28-24-17(26)10-5-11(18)14(20)15(21)16(10)23-13-3-2-8(22)4-12(13)19/h2-5,9,23,25H,6-7H2,1H3,(H,24,26)
InChIKeyAKQORHXUQDOTBG-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.77
Rot. Bonds8

About 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide

5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide (PubChem CID 22285996) has the molecular formula C17H15ClF3IN2O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide.

Molecular Properties

Compound Name5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
PubChem CID22285996
Molecular FormulaC17H15ClF3IN2O4
Molecular Weight530.67 g/mol
Exact Mass529.97
IUPAC Name5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
SMILESCOCC(O)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H15ClF3IN2O4/c1-27-6-9(25)7-28-24-17(26)10-5-11(18)14(20)15(21)16(10)23-13-3-2-8(22)4-12(13)19/h2-5,9,23,25H,6-7H2,1H3,(H,24,26)
InChIKeyAKQORHXUQDOTBG-UHFFFAOYSA-N
XLogP3.77
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-chloro-3,4-difluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22285951
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22271598
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
CID 23132344
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide
CID 174404685
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide?
The IUPAC name of 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide (CID 22285996) is 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide.
What is the SMILES notation for 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide?
The canonical SMILES for 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide is COCC(O)CONC(=O)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide?
The InChIKey is AKQORHXUQDOTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3IN2O4/c1-27-6-9(25)7-28-24-17(26)10-5-11(18)14(20)15(21)16(10)23-13-3-2-8(22)4-12(13)19/h2-5,9,23,25H,6-7H2,1H3,(H,24,26).
What are the key properties of 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide?
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide has a molecular weight of 530.67 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide is sourced from PubChem (CID 22285996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).