2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

C23H16F6N2O5S — CID 56593305

IUPAC2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C23H16F6N2O5S/c24-22(25,26)13-36-19-11-4-2-9-17(19)21(33)31-18-10-3-1-8-16(18)20(32)30-14-6-5-7-15(12-14)37(34,35)23(27,28)29/h1-12H,13H2,(H,30,32)(H,31,33)
InChIKeyIJPVGGQIVOIEAF-UHFFFAOYSA-N
MW546.45 g/mol
LogP5.43
Rot. Bonds7

About 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 56593305) has the molecular formula C23H16F6N2O5S and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID56593305
Molecular FormulaC23H16F6N2O5S
Molecular Weight546.45 g/mol
Exact Mass546.07
IUPAC Name2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F
InChIInChI=1S/C23H16F6N2O5S/c24-22(25,26)13-36-19-11-4-2-9-17(19)21(33)31-18-10-3-1-8-16(18)20(32)30-14-6-5-7-15(12-14)37(34,35)23(27,28)29/h1-12H,13H2,(H,30,32)(H,31,33)
InChIKeyIJPVGGQIVOIEAF-UHFFFAOYSA-N
XLogP5.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ML290
CID 56593349
2-Methoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593314
2-Methoxy-N-(2-((3-((trifluoromethyl)thio)phenyl)carbamoyl)phenyl)benzamide
CID 56593315
2-Propoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593316
2-[[2-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593320
2-Butoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593322
2-Methoxy-N-(2-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593329
2-Ehoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593330
2-[(2-propan-2-yloxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593331
2-[(2-ethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593335
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 16235325
2-[(2-ethoxyphenyl)sulfonylamino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 56593312

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide (CID 56593305) is 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide is O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F.
What is the InChIKey of 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is IJPVGGQIVOIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O5S/c24-22(25,26)13-36-19-11-4-2-9-17(19)21(33)31-18-10-3-1-8-16(18)20(32)30-14-6-5-7-15(12-14)37(34,35)23(27,28)29/h1-12H,13H2,(H,30,32)(H,31,33).
What are the key properties of 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 546.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 56593305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).