1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one

C27H28FNO2 — CID 169434504

IUPAC1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C3(O)CCN(CCCC(=O)c4ccc(F)cc4)CC3)cc2)c([2H])c1[2H]
InChIInChI=1S/C27H28FNO2/c28-25-14-10-23(11-15-25)26(30)7-4-18-29-19-16-27(31,17-20-29)24-12-8-22(9-13-24)21-5-2-1-3-6-21/h1-3,5-6,8-15,31H,4,7,16-20H2/i1D,2D,3D,5D,6D
InChIKeyKVKNSZVGWTXHLF-XFEWCBMOSA-N
MW422.55 g/mol
LogP5.44
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one (PubChem CID 169434504) has the molecular formula C27H28FNO2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one
PubChem CID169434504
Molecular FormulaC27H28FNO2
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C3(O)CCN(CCCC(=O)c4ccc(F)cc4)CC3)cc2)c([2H])c1[2H]
InChIInChI=1S/C27H28FNO2/c28-25-14-10-23(11-15-25)26(30)7-4-18-29-19-16-27(31,17-20-29)24-12-8-22(9-13-24)21-5-2-1-3-6-21/h1-3,5-6,8-15,31H,4,7,16-20H2/i1D,2D,3D,5D,6D
InChIKeyKVKNSZVGWTXHLF-XFEWCBMOSA-N
XLogP5.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70055338
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
CID 169436638
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one
CID 137444577
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 69461359

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one (CID 169434504) is 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one is [2H]c1c([2H])c([2H])c(-c2ccc(C3(O)CCN(CCCC(=O)c4ccc(F)cc4)CC3)cc2)c([2H])c1[2H].
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one?
The InChIKey is KVKNSZVGWTXHLF-XFEWCBMOSA-N. The full InChI is InChI=1S/C27H28FNO2/c28-25-14-10-23(11-15-25)26(30)7-4-18-29-19-16-27(31,17-20-29)24-12-8-22(9-13-24)21-5-2-1-3-6-21/h1-3,5-6,8-15,31H,4,7,16-20H2/i1D,2D,3D,5D,6D.
What are the key properties of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one has a molecular weight of 422.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 169434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).