2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide

C25H24FN3O3 — CID 55986354

IUPAC2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C25H24FN3O3/c1-31-22-10-11-23(24(13-22)32-2)28-25(30)17-29(16-20-4-3-5-21(26)12-20)15-19-8-6-18(14-27)7-9-19/h3-13H,15-17H2,1-2H3,(H,28,30)
InChIKeyCATAOHLZBGXHOK-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.36
Rot. Bonds9

About 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide

2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 55986354) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID55986354
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C25H24FN3O3/c1-31-22-10-11-23(24(13-22)32-2)28-25(30)17-29(16-20-4-3-5-21(26)12-20)15-19-8-6-18(14-27)7-9-19/h3-13H,15-17H2,1-2H3,(H,28,30)
InChIKeyCATAOHLZBGXHOK-UHFFFAOYSA-N
XLogP4.36
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 55986734
4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 55987376
2-[(3-chlorophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 9251366
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
2-(N-acetyl-3-cyanoanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 113180958
2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8964683
2-[(4-bromophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 18078781
2-(4-cyanoanilino)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86825970
N-(4-cyanophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761634
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8909173
2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 9300301
3-[benzyl(ethyl)amino]-N-(2,4-dimethoxyphenyl)propanamide
CID 4284031

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide (CID 55986354) is 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is CATAOHLZBGXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-31-22-10-11-23(24(13-22)32-2)28-25(30)17-29(16-20-4-3-5-21(26)12-20)15-19-8-6-18(14-27)7-9-19/h3-13H,15-17H2,1-2H3,(H,28,30).
What are the key properties of 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide?
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 433.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 55986354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).