2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C22H22F3N3O4 — CID 154884880

IUPAC2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-15-21-10-11-23(15)18-8-6-16(7-9-18)14-22-20(24)13-17-4-3-5-19(12-17)25-2;3-2(4,5)1(6)7/h3-12H,13-14H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyMBIMKLATLUPUPQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.68
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 154884880) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID154884880
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O2.C2HF3O2/c1-15-21-10-11-23(15)18-8-6-16(7-9-18)14-22-20(24)13-17-4-3-5-19(12-17)25-2;3-2(4,5)1(6)7/h3-12H,13-14H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyMBIMKLATLUPUPQ-UHFFFAOYSA-N
XLogP3.68
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92680069
(2S)-2-(3-methoxyphenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92676020
2-(2-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 100632169
2-(3,5-dimethylphenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 92682720
3,4-dimethoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679900
2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43905420
N-benzyl-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941994
N-hydroxy-4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]benzamide
CID 90480233
2-(3-methoxyphenyl)-N-[(1-methylbenzimidazol-5-yl)methyl]acetamide
CID 110785836
2-(3-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 33117583
2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
CID 92599493
3-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 28568439

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 154884880) is 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is COc1cccc(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MBIMKLATLUPUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.C2HF3O2/c1-15-21-10-11-23(15)18-8-6-16(7-9-18)14-22-20(24)13-17-4-3-5-19(12-17)25-2;3-2(4,5)1(6)7/h3-12H,13-14H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).