(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide

C17H14I2N2O3 — CID 11786138

IUPAC(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
SMILESC[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc(C#N)c(I)c1
InChIInChI=1S/C17H14I2N2O3/c1-17(23,10-24-14-6-3-12(18)4-7-14)16(22)21-13-5-2-11(9-20)15(19)8-13/h2-8,23H,10H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyWRJDFUSLTMABRU-KRWDZBQOSA-N
MW548.12 g/mol
LogP3.54
Rot. Bonds5

About (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide

(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide (PubChem CID 11786138) has the molecular formula C17H14I2N2O3 and a molecular weight of 548.12 g/mol. Its IUPAC name is (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
PubChem CID11786138
Molecular FormulaC17H14I2N2O3
Molecular Weight548.12 g/mol
Exact Mass547.91
IUPAC Name(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
SMILESC[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc(C#N)c(I)c1
InChIInChI=1S/C17H14I2N2O3/c1-17(23,10-24-14-6-3-12(18)4-7-14)16(22)21-13-5-2-11(9-20)15(19)8-13/h2-8,23H,10H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyWRJDFUSLTMABRU-KRWDZBQOSA-N
XLogP3.54
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.12
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetamidophenoxy)-N-(4-cyano-3-iodophenyl)-2-hydroxy-2-methylpropanamide
CID 143036854
tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate
CID 102352611
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methylpropanamide
CID 58619244
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
(2S)-N-(4-cyanophenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 142885777
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide?
The IUPAC name of (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide (CID 11786138) is (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide.
What is the SMILES notation for (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide?
The canonical SMILES for (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide is C[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc(C#N)c(I)c1.
What is the InChIKey of (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide?
The InChIKey is WRJDFUSLTMABRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14I2N2O3/c1-17(23,10-24-14-6-3-12(18)4-7-14)16(22)21-13-5-2-11(9-20)15(19)8-13/h2-8,23H,10H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide?
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide has a molecular weight of 548.12 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide is sourced from PubChem (CID 11786138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).