CID 87834199

C22H25F3IN2O4Si — CID 87834199

IUPAC—
SMILESC[Si](C)OC(CONC(=O)c1cc(C=O)c(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C
InChIInChI=1S/C22H25F3IN2O4Si/c1-22(2,3)17(32-33(4)5)11-31-28-21(30)14-8-12(10-29)18(24)19(25)20(14)27-16-7-6-13(26)9-15(16)23/h6-10,17,27H,11H2,1-5H3,(H,28,30)
InChIKeyYBYWVEHNLFEZPQ-UHFFFAOYSA-N
MW593.44 g/mol
LogP5.61
Rot. Bonds9

About CID 87834199

CID 87834199 (PubChem CID 87834199) has the molecular formula C22H25F3IN2O4Si and a molecular weight of 593.44 g/mol.

Molecular Properties

Compound NameCID 87834199
PubChem CID87834199
Molecular FormulaC22H25F3IN2O4Si
Molecular Weight593.44 g/mol
Exact Mass593.06
IUPAC Name—
SMILESC[Si](C)OC(CONC(=O)c1cc(C=O)c(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C
InChIInChI=1S/C22H25F3IN2O4Si/c1-22(2,3)17(32-33(4)5)11-31-28-21(30)14-8-12(10-29)18(24)19(25)20(14)27-16-7-6-13(26)9-15(16)23/h6-10,17,27H,11H2,1-5H3,(H,28,30)
InChIKeyYBYWVEHNLFEZPQ-UHFFFAOYSA-N
XLogP5.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 22271685
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22285996
5-bromo-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxy-3-methoxypropoxy)benzamide
CID 22286269
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methoxy-3-methylbutoxy)iminomethyl]benzamide
CID 72804192
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
CID 11273055
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885
5-[(E)-[2,2-dimethyl-3-(methylamino)-3-oxopropoxy]iminomethyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348031
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(2-hydroxyiminoethoxyiminomethyl)benzamide
CID 72818126
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024

Frequently Asked Questions

What is the IUPAC name of CID 87834199?
The IUPAC name of CID 87834199 (CID 87834199) is not available.
What is the SMILES notation for CID 87834199?
The canonical SMILES for CID 87834199 is C[Si](C)OC(CONC(=O)c1cc(C=O)c(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C.
What is the InChIKey of CID 87834199?
The InChIKey is YBYWVEHNLFEZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3IN2O4Si/c1-22(2,3)17(32-33(4)5)11-31-28-21(30)14-8-12(10-29)18(24)19(25)20(14)27-16-7-6-13(26)9-15(16)23/h6-10,17,27H,11H2,1-5H3,(H,28,30).
What are the key properties of CID 87834199?
CID 87834199 has a molecular weight of 593.44 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87834199 is sourced from PubChem (CID 87834199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).