[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate

C28H26FN3O3 — CID 142744275

IUPAC[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C28H26FN3O3/c1-32(2)15-3-14-28(34,24-9-11-25(29)12-10-24)26-13-6-21(18-31)16-23(26)19-35-27(33)22-7-4-20(17-30)5-8-22/h4-13,16,34H,3,14-15,19H2,1-2H3/t28-/m0/s1
InChIKeyDZTSWIUJYOIVKJ-NDEPHWFRSA-N
MW471.53 g/mol
LogP4.50
Rot. Bonds9

About [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate

[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate (PubChem CID 142744275) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate.

Molecular Properties

Compound Name[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
PubChem CID142744275
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C28H26FN3O3/c1-32(2)15-3-14-28(34,24-9-11-25(29)12-10-24)26-13-6-21(18-31)16-23(26)19-35-27(33)22-7-4-20(17-30)5-8-22/h4-13,16,34H,3,14-15,19H2,1-2H3/t28-/m0/s1
InChIKeyDZTSWIUJYOIVKJ-NDEPHWFRSA-N
XLogP4.50
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
[3-cyano-2-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-nitrobenzoate
CID 146448747
CID 174593138
CID 174593138
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
CID 175673505
[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
CID 175256723

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate?
The IUPAC name of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate (CID 142744275) is [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate.
What is the SMILES notation for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate?
The canonical SMILES for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate is CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate?
The InChIKey is DZTSWIUJYOIVKJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-32(2)15-3-14-28(34,24-9-11-25(29)12-10-24)26-13-6-21(18-31)16-23(26)19-35-27(33)22-7-4-20(17-30)5-8-22/h4-13,16,34H,3,14-15,19H2,1-2H3/t28-/m0/s1.
What are the key properties of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate?
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate has a molecular weight of 471.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate is sourced from PubChem (CID 142744275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).