5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide

C18H16BrF2IN2O3 — CID 87737791

IUPAC5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
SMILESO=C(NOCC1(O)CCC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H16BrF2IN2O3/c19-12-7-11(17(25)24-27-9-18(26)4-1-5-18)16(8-13(12)20)23-15-3-2-10(22)6-14(15)21/h2-3,6-8,23,26H,1,4-5,9H2,(H,24,25)
InChIKeyUWCYJBUDLSPTNX-UHFFFAOYSA-N
MW553.14 g/mol
LogP4.65
Rot. Bonds6

About 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide

5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide (PubChem CID 87737791) has the molecular formula C18H16BrF2IN2O3 and a molecular weight of 553.14 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
PubChem CID87737791
Molecular FormulaC18H16BrF2IN2O3
Molecular Weight553.14 g/mol
Exact Mass551.94
IUPAC Name5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
SMILESO=C(NOCC1(O)CCC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H16BrF2IN2O3/c19-12-7-11(17(25)24-27-9-18(26)4-1-5-18)16(8-13(12)20)23-15-3-2-10(22)6-14(15)21/h2-3,6-8,23,26H,1,4-5,9H2,(H,24,25)
InChIKeyUWCYJBUDLSPTNX-UHFFFAOYSA-N
XLogP4.65
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.14
LogP ≤ 54.65
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

2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
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
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
5-chloro-N-(2-ethoxyethoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286574
5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
CID 22286602
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[1-(hydroxymethyl)cyclopropyl]oxybenzamide
CID 22285950
5-chloro-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-3-methylbutoxy)benzamide
CID 22286180
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685
6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 44545707

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
The IUPAC name of 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide (CID 87737791) is 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide.
What is the SMILES notation for 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
The canonical SMILES for 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide is O=C(NOCC1(O)CCC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1F.
What is the InChIKey of 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
The InChIKey is UWCYJBUDLSPTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2IN2O3/c19-12-7-11(17(25)24-27-9-18(26)4-1-5-18)16(8-13(12)20)23-15-3-2-10(22)6-14(15)21/h2-3,6-8,23,26H,1,4-5,9H2,(H,24,25).
What are the key properties of 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide has a molecular weight of 553.14 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide is sourced from PubChem (CID 87737791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).