2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide

C27H34F8N4O5Si — CID 59172546

IUPAC2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide
SMILESCCCC(Nc1c(F)c(F)c(C(N)=O)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)NCC[Si](OC)(OC)OC)c(F)c1F
InChIInChI=1S/C27H34F8N4O5Si/c1-6-8-12(38-24-20(32)16(28)14(26(36)40)17(29)21(24)33)13(9-7-2)39-25-22(34)18(30)15(19(31)23(25)35)27(41)37-10-11-45(42-3,43-4)44-5/h12-13,38-39H,6-11H2,1-5H3,(H2,36,40)(H,37,41)
InChIKeyRKOFKCULJBGEGU-UHFFFAOYSA-N
MW674.66 g/mol
LogP5.37
Rot. Bonds17

About 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide

2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide (PubChem CID 59172546) has the molecular formula C27H34F8N4O5Si and a molecular weight of 674.66 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide
PubChem CID59172546
Molecular FormulaC27H34F8N4O5Si
Molecular Weight674.66 g/mol
Exact Mass674.22
IUPAC Name2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide
SMILESCCCC(Nc1c(F)c(F)c(C(N)=O)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)NCC[Si](OC)(OC)OC)c(F)c1F
InChIInChI=1S/C27H34F8N4O5Si/c1-6-8-12(38-24-20(32)16(28)14(26(36)40)17(29)21(24)33)13(9-7-2)39-25-22(34)18(30)15(19(31)23(25)35)27(41)37-10-11-45(42-3,43-4)44-5/h12-13,38-39H,6-11H2,1-5H3,(H2,36,40)(H,37,41)
InChIKeyRKOFKCULJBGEGU-UHFFFAOYSA-N
XLogP5.37
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-(octan-4-ylamino)-N-(2-trimethoxysilylethyl)benzamide
CID 59172569
N-[3-[diethoxy(methoxy)silyl]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 90175282
N-[[ethyl(dimethoxy)silyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 90171563
N-[4-[dihydroxy(methoxy)silyl]butyl]-2,3,4,5,6-pentafluorobenzamide
CID 90170706
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243310
4-azido-2,3,5,6-tetrafluoro-N-(trimethoxysilylmethyl)benzamide
CID 59753258
2,3,4,5,6-pentafluoro-N-(4-hydroxypentyl)benzamide
CID 106120495
N-(5-amino-4-methylpentyl)-2,3,4,5,6-pentafluorobenzamide
CID 106153328
methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
CID 103492989
1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
CID 90174028
2,3,5,6-tetrafluoro-4-methoxy-N-(2-propyltetrazol-5-yl)benzamide
CID 17102661
4-azido-2,3,5,6-tetrafluoro-N-(3-trimethoxysilylpropyl)benzamide;4-azido-N-(3-trimethoxysilylpropyl)benzamide;4-benzoyl-N-(3-trimethoxysilylpropyl)benzamide
CID 159843457

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide (CID 59172546) is 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide is CCCC(Nc1c(F)c(F)c(C(N)=O)c(F)c1F)C(CCC)Nc1c(F)c(F)c(C(=O)NCC[Si](OC)(OC)OC)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide?
The InChIKey is RKOFKCULJBGEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F8N4O5Si/c1-6-8-12(38-24-20(32)16(28)14(26(36)40)17(29)21(24)33)13(9-7-2)39-25-22(34)18(30)15(19(31)23(25)35)27(41)37-10-11-45(42-3,43-4)44-5/h12-13,38-39H,6-11H2,1-5H3,(H2,36,40)(H,37,41).
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide?
2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide has a molecular weight of 674.66 g/mol, XLogP of 5.37, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-[2,3,5,6-tetrafluoro-4-(2-trimethoxysilylethylcarbamoyl)anilino]octan-4-ylamino]benzamide is sourced from PubChem (CID 59172546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).