2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C28H27F3N4O3 — CID 166400672

IUPAC2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H27F3N4O3/c1-18-4-7-22(8-5-18)34-27(36)16-38-25-9-6-20(10-26(25)37-3)14-32-23-11-21(28(29,30)31)12-24(13-23)35-15-19(2)33-17-35/h4-13,15,17,32H,14,16H2,1-3H3,(H,34,36)
InChIKeyCZYQISHOAVQICB-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.15
Rot. Bonds9

About 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 166400672) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID166400672
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H27F3N4O3/c1-18-4-7-22(8-5-18)34-27(36)16-38-25-9-6-20(10-26(25)37-3)14-32-23-11-21(28(29,30)31)12-24(13-23)35-15-19(2)33-17-35/h4-13,15,17,32H,14,16H2,1-3H3,(H,34,36)
InChIKeyCZYQISHOAVQICB-UHFFFAOYSA-N
XLogP6.15
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525784
2-[4-[(4-ethoxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5187381
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66527897
2-[4-(anilinomethyl)-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 3917191
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 177380087
2-[4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4019800
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525721
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 17213450
2-[2-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126382451
2-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17210725
2-[2-methoxy-4-[(pentylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213470

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 166400672) is 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is CZYQISHOAVQICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-18-4-7-22(8-5-18)34-27(36)16-38-25-9-6-20(10-26(25)37-3)14-32-23-11-21(28(29,30)31)12-24(13-23)35-15-19(2)33-17-35/h4-13,15,17,32H,14,16H2,1-3H3,(H,34,36).
What are the key properties of 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 524.54 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 166400672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).