4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile

C25H23FN2O2 — CID 55987376

IUPAC4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
SMILESCOc1ccc(C(C)=O)cc1CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1
InChIInChI=1S/C25H23FN2O2/c1-18(29)22-10-11-25(30-2)23(13-22)17-28(16-21-4-3-5-24(26)12-21)15-20-8-6-19(14-27)7-9-20/h3-13H,15-17H2,1-2H3
InChIKeyVUENAGZUEUOTTR-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.11
Rot. Bonds8

About 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile

4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile (PubChem CID 55987376) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
PubChem CID55987376
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
SMILESCOc1ccc(C(C)=O)cc1CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1
InChIInChI=1S/C25H23FN2O2/c1-18(29)22-10-11-25(30-2)23(13-22)17-28(16-21-4-3-5-24(26)12-21)15-20-8-6-19(14-27)7-9-20/h3-13H,15-17H2,1-2H3
InChIKeyVUENAGZUEUOTTR-UHFFFAOYSA-N
XLogP5.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55992810
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 55986354
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 55986734
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55992039
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
2-(5-acetyl-2-methoxyphenyl)-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 18118896
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
2-(4-acetyl-2-methoxyphenoxy)-N-[(4-cyanophenyl)methyl]-N-propylacetamide
CID 55593558
2-[(5-acetyl-2-methoxyphenyl)methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923869

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile (CID 55987376) is 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile is COc1ccc(C(C)=O)cc1CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1.
What is the InChIKey of 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is VUENAGZUEUOTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-18(29)22-10-11-25(30-2)23(13-22)17-28(16-21-4-3-5-24(26)12-21)15-20-8-6-19(14-27)7-9-20/h3-13H,15-17H2,1-2H3.
What are the key properties of 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile?
4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 402.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 55987376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).