3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide

C17H18F2IN3O3 — CID 174404685

IUPAC3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide
SMILESCNCC(O)CONC(=O)c1cccc(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H18F2IN3O3/c1-21-8-11(24)9-26-23-17(25)12-3-2-4-13(18)16(12)22-15-6-5-10(20)7-14(15)19/h2-7,11,21-22,24H,8-9H2,1H3,(H,23,25)
InChIKeyFHDJQADRTDCRPQ-UHFFFAOYSA-N
MW477.25 g/mol
LogP2.55
Rot. Bonds8

About 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide

3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide (PubChem CID 174404685) has the molecular formula C17H18F2IN3O3 and a molecular weight of 477.25 g/mol. Its IUPAC name is 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide.

Molecular Properties

Compound Name3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide
PubChem CID174404685
Molecular FormulaC17H18F2IN3O3
Molecular Weight477.25 g/mol
Exact Mass477.04
IUPAC Name3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide
SMILESCNCC(O)CONC(=O)c1cccc(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H18F2IN3O3/c1-21-8-11(24)9-26-23-17(25)12-3-2-4-13(18)16(12)22-15-6-5-10(20)7-14(15)19/h2-7,11,21-22,24H,8-9H2,1H3,(H,23,25)
InChIKeyFHDJQADRTDCRPQ-UHFFFAOYSA-N
XLogP2.55
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.25
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
3-fluoro-2-(2-fluoro-4-iodoanilino)-N-hydroxybenzamide
CID 150172306
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
3-fluoro-2-(4-iodo-2-methylanilino)-N-propan-2-yloxybenzamide
CID 150751451
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
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
2,3,3-trideuterio-3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxy-2-hydroxypropanoic acid
CID 169445374

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide?
The IUPAC name of 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide (CID 174404685) is 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide.
What is the SMILES notation for 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide?
The canonical SMILES for 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide is CNCC(O)CONC(=O)c1cccc(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide?
The InChIKey is FHDJQADRTDCRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2IN3O3/c1-21-8-11(24)9-26-23-17(25)12-3-2-4-13(18)16(12)22-15-6-5-10(20)7-14(15)19/h2-7,11,21-22,24H,8-9H2,1H3,(H,23,25).
What are the key properties of 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide?
3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide has a molecular weight of 477.25 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide is sourced from PubChem (CID 174404685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).