2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

C18H12F6N4O4S2 — CID 6483554

IUPAC2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESNC(=O)c1cc(NC(=O)C(F)(F)F)ccc1SSc1ccc(NC(=O)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C18H12F6N4O4S2/c19-17(20,21)15(31)27-7-1-3-11(9(5-7)13(25)29)33-34-12-4-2-8(6-10(12)14(26)30)28-16(32)18(22,23)24/h1-6H,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)
InChIKeyTUMSVUSNVUYTJB-UHFFFAOYSA-N
MW526.44 g/mol
LogP3.69
Rot. Bonds7

About 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 6483554) has the molecular formula C18H12F6N4O4S2 and a molecular weight of 526.44 g/mol. Its IUPAC name is 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Name2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID6483554
Molecular FormulaC18H12F6N4O4S2
Molecular Weight526.44 g/mol
Exact Mass526.02
IUPAC Name2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESNC(=O)c1cc(NC(=O)C(F)(F)F)ccc1SSc1ccc(NC(=O)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C18H12F6N4O4S2/c19-17(20,21)15(31)27-7-1-3-11(9(5-7)13(25)29)33-34-12-4-2-8(6-10(12)14(26)30)28-16(32)18(22,23)24/h1-6H,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32)
InChIKeyTUMSVUSNVUYTJB-UHFFFAOYSA-N
XLogP3.69
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(3-fluoro-4-methylsulfanylphenyl)acetamide
CID 142667086
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
2-(4-ethylpiperazin-1-yl)-5-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 91677312
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
methyl 2-(2-methylpropoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750408
methyl 2-ethoxy-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 100750375
N-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 130770723
2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 4095205
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 6483554) is 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is NC(=O)c1cc(NC(=O)C(F)(F)F)ccc1SSc1ccc(NC(=O)C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is TUMSVUSNVUYTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O4S2/c19-17(20,21)15(31)27-7-1-3-11(9(5-7)13(25)29)33-34-12-4-2-8(6-10(12)14(26)30)28-16(32)18(22,23)24/h1-6H,(H2,25,29)(H2,26,30)(H,27,31)(H,28,32).
What are the key properties of 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 526.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carbamoyl-4-[(2,2,2-trifluoroacetyl)amino]phenyl]disulfanyl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 6483554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).