[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate

C30H34FNO4 — CID 69236553

IUPAC[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC(CN1CCC(CCOC(c2ccccc2)c2ccccc2)C(O)C1)c1ccc(F)cc1
InChIInChI=1S/C30H34FNO4/c1-22(33)36-29(24-12-14-27(31)15-13-24)21-32-18-16-23(28(34)20-32)17-19-35-30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,28-30,34H,16-21H2,1H3
InChIKeyQIYXHUMJJPQSFH-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.31
Rot. Bonds10

About [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate

[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate (PubChem CID 69236553) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
PubChem CID69236553
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC(CN1CCC(CCOC(c2ccccc2)c2ccccc2)C(O)C1)c1ccc(F)cc1
InChIInChI=1S/C30H34FNO4/c1-22(33)36-29(24-12-14-27(31)15-13-24)21-32-18-16-23(28(34)20-32)17-19-35-30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,28-30,34H,16-21H2,1H3
InChIKeyQIYXHUMJJPQSFH-UHFFFAOYSA-N
XLogP5.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
CID 69229598
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
CID 69229771
4-(2-benzhydryloxyethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-3-ol
CID 74937017
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
4-(4-benzhydryloxybutyl)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 143838819
4-(2-benzhydryloxyethyl)-3-ethoxy-1-[(4-fluorophenyl)methyl]piperidine
CID 143838823
ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10646821
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3R)-3-phenylbutyl]piperidine
CID 11628203
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate
CID 142940382
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid
CID 11650366

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate?
The IUPAC name of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate (CID 69236553) is [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate.
What is the SMILES notation for [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate?
The canonical SMILES for [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate is CC(=O)OC(CN1CCC(CCOC(c2ccccc2)c2ccccc2)C(O)C1)c1ccc(F)cc1.
What is the InChIKey of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate?
The InChIKey is QIYXHUMJJPQSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-22(33)36-29(24-12-14-27(31)15-13-24)21-32-18-16-23(28(34)20-32)17-19-35-30(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,23,28-30,34H,16-21H2,1H3.
What are the key properties of [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate?
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate has a molecular weight of 491.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate is sourced from PubChem (CID 69236553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).