4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

C40H46F2N4O4 — CID 76965636

IUPAC4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCC[C@@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/2C20H23FN2O2/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3/t2*20-/m10/s1
InChIKeyKZBCSHJCBWCXAK-ZCLATKBISA-N
MW684.83 g/mol
LogP5.53
Rot. Bonds14

About 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 76965636) has the molecular formula C40H46F2N4O4 and a molecular weight of 684.83 g/mol. Its IUPAC name is 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
PubChem CID76965636
Molecular FormulaC40H46F2N4O4
Molecular Weight684.83 g/mol
Exact Mass684.35
IUPAC Name4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
SMILESCN(C)CCC[C@@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/2C20H23FN2O2/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3/t2*20-/m10/s1
InChIKeyKZBCSHJCBWCXAK-ZCLATKBISA-N
XLogP5.53
TPSA134.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile with MolForge

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Related Compounds

4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
CID 174593138
CID 174593138
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
[4-[4-cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxybutyl]-dimethylazanium chloride
CID 175673505
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
4-[(1S)-4-(dimethylamino)-1-(4-fluorocyclohexa-1,5-dien-1-yl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 11702931
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 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) is 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is CN(C)CCC[C@@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.
What is the InChIKey of 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is KZBCSHJCBWCXAK-ZCLATKBISA-N. The full InChI is InChI=1S/2C20H23FN2O2/c2*1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h2*4-9,12,24-25H,3,10-11,14H2,1-2H3/t2*20-/m10/s1.
What are the key properties of 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile?
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 684.83 g/mol, XLogP of 5.53, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 76965636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).