5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide

C22H15BrF6N2O2 — CID 51034237

IUPAC5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide
SMILESC[C@@H](Nc1ccc(Oc2cccc(Br)c2C(F)(F)F)cc1C(N)=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C22H15BrF6N2O2/c1-10(19-15(25)7-11(24)8-16(19)26)31-17-6-5-12(9-13(17)21(30)32)33-18-4-2-3-14(23)20(18)22(27,28)29/h2-10,31H,1H3,(H2,30,32)/t10-/m1/s1
InChIKeyWFBNLROPFYIKLK-SNVBAGLBSA-N
MW533.27 g/mol
LogP6.95
Rot. Bonds6

About 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide

5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide (PubChem CID 51034237) has the molecular formula C22H15BrF6N2O2 and a molecular weight of 533.27 g/mol. Its IUPAC name is 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide.

Molecular Properties

Compound Name5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide
PubChem CID51034237
Molecular FormulaC22H15BrF6N2O2
Molecular Weight533.27 g/mol
Exact Mass532.02
IUPAC Name5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide
SMILESC[C@@H](Nc1ccc(Oc2cccc(Br)c2C(F)(F)F)cc1C(N)=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C22H15BrF6N2O2/c1-10(19-15(25)7-11(24)8-16(19)26)31-17-6-5-12(9-13(17)21(30)32)33-18-4-2-3-14(23)20(18)22(27,28)29/h2-10,31H,1H3,(H2,30,32)/t10-/m1/s1
InChIKeyWFBNLROPFYIKLK-SNVBAGLBSA-N
XLogP6.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.27
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide?
The IUPAC name of 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide (CID 51034237) is 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide.
What is the SMILES notation for 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide?
The canonical SMILES for 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide is C[C@@H](Nc1ccc(Oc2cccc(Br)c2C(F)(F)F)cc1C(N)=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide?
The InChIKey is WFBNLROPFYIKLK-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H15BrF6N2O2/c1-10(19-15(25)7-11(24)8-16(19)26)31-17-6-5-12(9-13(17)21(30)32)33-18-4-2-3-14(23)20(18)22(27,28)29/h2-10,31H,1H3,(H2,30,32)/t10-/m1/s1.
What are the key properties of 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide?
5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide has a molecular weight of 533.27 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(trifluoromethyl)phenoxy]-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzamide is sourced from PubChem (CID 51034237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).