5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

C17H13Cl2F2IN2O2 — CID 22271643

IUPAC5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
SMILESO=C(NOCC1CC1)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H13Cl2F2IN2O2/c18-11-5-9(22)3-4-13(11)23-16-10(6-12(19)14(20)15(16)21)17(25)24-26-7-8-1-2-8/h3-6,8,23H,1-2,7H2,(H,24,25)
InChIKeyYGRHTDDIYZYUDW-UHFFFAOYSA-N
MW513.11 g/mol
LogP5.69
Rot. Bonds6

About 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide

5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide (PubChem CID 22271643) has the molecular formula C17H13Cl2F2IN2O2 and a molecular weight of 513.11 g/mol. Its IUPAC name is 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide.

Molecular Properties

Compound Name5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
PubChem CID22271643
Molecular FormulaC17H13Cl2F2IN2O2
Molecular Weight513.11 g/mol
Exact Mass511.94
IUPAC Name5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
SMILESO=C(NOCC1CC1)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H13Cl2F2IN2O2/c18-11-5-9(22)3-4-13(11)23-16-10(6-12(19)14(20)15(16)21)17(25)24-26-7-8-1-2-8/h3-6,8,23H,1-2,7H2,(H,24,25)
InChIKeyYGRHTDDIYZYUDW-UHFFFAOYSA-N
XLogP5.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.11
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22286415
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-chloro-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]-2-(4-iodo-2-methylanilino)benzamide
CID 22286016
5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 12050379
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
CID 87966723
2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 173277062
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[3-hydroxypropyl(pyridin-4-ylmethyl)sulfamoyl]benzamide
CID 22707228
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
N-(cyclopropylmethoxy)-7-fluoro-6-(2-fluoro-4-iodoanilino)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 141401959

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?
The IUPAC name of 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide (CID 22271643) is 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide.
What is the SMILES notation for 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?
The canonical SMILES for 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide is O=C(NOCC1CC1)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?
The InChIKey is YGRHTDDIYZYUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2IN2O2/c18-11-5-9(22)3-4-13(11)23-16-10(6-12(19)14(20)15(16)21)17(25)24-26-7-8-1-2-8/h3-6,8,23H,1-2,7H2,(H,24,25).
What are the key properties of 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide?
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide has a molecular weight of 513.11 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide is sourced from PubChem (CID 22271643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).