4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide

C19H21F2IN2O3 — CID 22286142

IUPAC4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOCC(C)(C)CO
InChIInChI=1S/C19H21F2IN2O3/c1-11-6-12(22)4-5-16(11)23-17-8-15(21)14(20)7-13(17)18(26)24-27-10-19(2,3)9-25/h4-8,23,25H,9-10H2,1-3H3,(H,24,26)
InChIKeyWCUSCSZSFMUFLI-UHFFFAOYSA-N
MW490.29 g/mol
LogP4.30
Rot. Bonds7

About 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide

4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286142) has the molecular formula C19H21F2IN2O3 and a molecular weight of 490.29 g/mol. Its IUPAC name is 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286142
Molecular FormulaC19H21F2IN2O3
Molecular Weight490.29 g/mol
Exact Mass490.06
IUPAC Name4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOCC(C)(C)CO
InChIInChI=1S/C19H21F2IN2O3/c1-11-6-12(22)4-5-16(11)23-17-8-15(21)14(20)7-13(17)18(26)24-27-10-19(2,3)9-25/h4-8,23,25H,9-10H2,1-3H3,(H,24,26)
InChIKeyWCUSCSZSFMUFLI-UHFFFAOYSA-N
XLogP4.30
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.29
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
CID 139878864
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286180
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrazol-1-ylbenzamide
CID 139878974
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22286142) is 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOCC(C)(C)CO.
What is the InChIKey of 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is WCUSCSZSFMUFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2IN2O3/c1-11-6-12(22)4-5-16(11)23-17-8-15(21)14(20)7-13(17)18(26)24-27-10-19(2,3)9-25/h4-8,23,25H,9-10H2,1-3H3,(H,24,26).
What are the key properties of 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide?
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 490.29 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).