N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide

C23H31F3IN3O5Si — CID 142687069

About N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide (PubChem CID 142687069) has the molecular formula C23H31F3IN3O5Si and a molecular weight of 641.50 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide
• PubChem CID: 142687069
• Molecular Formula: C23H31F3IN3O5Si
• Molecular Weight: 641.50 g/mol
• Exact Mass: 641.10
• IUPAC Name: N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)OCCONC(=O)c1cc(CNC(=O)CO)c(F)c(F)c1NC1=C(F)C=IC=C1
• InChI: InChI=1S/C23H31F3IN3O5Si/c1-23(2,3)36(4,5)35-9-8-34-30-22(33)15-10-14(12-28-18(32)13-31)19(25)20(26)21(15)29-17-6-7-27-11-16(17)24/h6-7,10-11,29,31H,8-9,12-13H2,1-5H3,(H,28,32)(H,30,33)
• InChIKey: NFGLADYCPZKHOQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide?

The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide (CID 142687069) is N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide.

What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide?

The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide is CC(C)(C)[Si](C)(C)OCCONC(=O)c1cc(CNC(=O)CO)c(F)c(F)c1NC1=C(F)C=IC=C1.

What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide?

The InChIKey is NFGLADYCPZKHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3IN3O5Si/c1-23(2,3)36(4,5)35-9-8-34-30-22(33)15-10-14(12-28-18(32)13-31)19(25)20(26)21(15)29-17-6-7-27-11-16(17)24/h6-7,10-11,29,31H,8-9,12-13H2,1-5H3,(H,28,32)(H,30,33).

What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide?

N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide has a molecular weight of 641.50 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3,4-difluoro-2-[(3-fluoro-1λ3-iodacyclohexa-1,3,5-trien-4-yl)amino]-5-[[(2-hydroxyacetyl)amino]methyl]benzamide is sourced from PubChem (CID 142687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).