2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C23H26BrF3N2O2 — CID 129376550

IUPAC2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C23H26BrF3N2O2/c1-14-4-3-5-19(15(14)2)29-22(30)13-28-20-12-16(23(25,26)27)6-11-21(20)31-18-9-7-17(24)8-10-18/h6-12,14-15,19,28H,3-5,13H2,1-2H3,(H,29,30)/t14-,15+,19+/m1/s1
InChIKeyILENHIYCXDOXTH-VCBZYWHSSA-N
MW499.37 g/mol
LogP6.61
Rot. Bonds6

About 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 129376550) has the molecular formula C23H26BrF3N2O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID129376550
Molecular FormulaC23H26BrF3N2O2
Molecular Weight499.37 g/mol
Exact Mass498.11
IUPAC Name2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C23H26BrF3N2O2/c1-14-4-3-5-19(15(14)2)29-22(30)13-28-20-12-16(23(25,26)27)6-11-21(20)31-18-9-7-17(24)8-10-18/h6-12,14-15,19,28H,3-5,13H2,1-2H3,(H,29,30)/t14-,15+,19+/m1/s1
InChIKeyILENHIYCXDOXTH-VCBZYWHSSA-N
XLogP6.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 11907176
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11919791
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 129377488
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4568779
4-(difluoromethoxy)-N-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]benzamide
CID 11919811
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
N-[2-(4-cyclohexylphenoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 17389494
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914731
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500357
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 42962813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (CID 129376550) is 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CNc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is ILENHIYCXDOXTH-VCBZYWHSSA-N. The full InChI is InChI=1S/C23H26BrF3N2O2/c1-14-4-3-5-19(15(14)2)29-22(30)13-28-20-12-16(23(25,26)27)6-11-21(20)31-18-9-7-17(24)8-10-18/h6-12,14-15,19,28H,3-5,13H2,1-2H3,(H,29,30)/t14-,15+,19+/m1/s1.
What are the key properties of 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 499.37 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)-5-(trifluoromethyl)anilino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 129376550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).