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

C27H33FN2O3 — CID 67006046

IUPAC[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1COC(=O)C1CCCCC1
InChIInChI=1S/C27H33FN2O3/c1-30(2)16-6-15-27(32,23-10-12-24(28)13-11-23)25-14-9-20(18-29)17-22(25)19-33-26(31)21-7-4-3-5-8-21/h9-14,17,21,32H,3-8,15-16,19H2,1-2H3/t27-/m0/s1
InChIKeyBKAOYCZRQLJRRJ-MHZLTWQESA-N
MW452.57 g/mol
LogP4.90
Rot. Bonds9

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

[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate (PubChem CID 67006046) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
PubChem CID67006046
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
SMILESCN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1COC(=O)C1CCCCC1
InChIInChI=1S/C27H33FN2O3/c1-30(2)16-6-15-27(32,23-10-12-24(28)13-11-23)25-14-9-20(18-29)17-22(25)19-33-26(31)21-7-4-3-5-8-21/h9-14,17,21,32H,3-8,15-16,19H2,1-2H3/t27-/m0/s1
InChIKeyBKAOYCZRQLJRRJ-MHZLTWQESA-N
XLogP4.90
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate?
The IUPAC name of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate (CID 67006046) is [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate?
The canonical SMILES for [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate is CN(C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1COC(=O)C1CCCCC1.
What is the InChIKey of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate?
The InChIKey is BKAOYCZRQLJRRJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-30(2)16-6-15-27(32,23-10-12-24(28)13-11-23)25-14-9-20(18-29)17-22(25)19-33-26(31)21-7-4-3-5-8-21/h9-14,17,21,32H,3-8,15-16,19H2,1-2H3/t27-/m0/s1.
What are the key properties of [5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate?
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate has a molecular weight of 452.57 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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 cyclohexanecarboxylate is sourced from PubChem (CID 67006046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).