5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide

C17H14BrClFIN2O3 — CID 22286602

IUPAC5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
SMILESO=C(NOC(O)C1CC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H14BrClFIN2O3/c18-11-6-10(16(24)23-26-17(25)8-1-2-8)15(7-13(11)20)22-14-4-3-9(21)5-12(14)19/h3-8,17,22,25H,1-2H2,(H,23,24)
InChIKeySWIGORDACLCRCI-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.98
Rot. Bonds6

About 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide

5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide (PubChem CID 22286602) has the molecular formula C17H14BrClFIN2O3 and a molecular weight of 555.57 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
PubChem CID22286602
Molecular FormulaC17H14BrClFIN2O3
Molecular Weight555.57 g/mol
Exact Mass553.89
IUPAC Name5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
SMILESO=C(NOC(O)C1CC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H14BrClFIN2O3/c18-11-6-10(16(24)23-26-17(25)8-1-2-8)15(7-13(11)20)22-14-4-3-9(21)5-12(14)19/h3-8,17,22,25H,1-2H2,(H,23,24)
InChIKeySWIGORDACLCRCI-UHFFFAOYSA-N
XLogP4.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-3,4-difluorobenzamide
CID 22286441
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
N-[cyclobutyl(hydroxy)methoxy]-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22285937
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87738909
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648
5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87737791
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide?
The IUPAC name of 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide (CID 22286602) is 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide?
The canonical SMILES for 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide is O=C(NOC(O)C1CC1)c1cc(Br)c(F)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide?
The InChIKey is SWIGORDACLCRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFIN2O3/c18-11-6-10(16(24)23-26-17(25)8-1-2-8)15(7-13(11)20)22-14-4-3-9(21)5-12(14)19/h3-8,17,22,25H,1-2H2,(H,23,24).
What are the key properties of 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide?
5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide has a molecular weight of 555.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide is sourced from PubChem (CID 22286602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).