(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol

C40H48Cl2N2O2 — CID 162260997

IUPAC(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
SMILESC[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.C[C@H](O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C20H24ClNO/c2*1-15(23)19-11-12-22(13-16-5-3-2-4-6-16)14-20(19)17-7-9-18(21)10-8-17/h2*2-10,15,19-20,23H,11-14H2,1H3/t15-,19+,20+;15-,19-,20-/m10/s1
InChIKeyZZGDFNYWMFSVPT-NTQFOGMZSA-N
MW659.74 g/mol
LogP8.65
Rot. Bonds8

About (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol

(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol (PubChem CID 162260997) has the molecular formula C40H48Cl2N2O2 and a molecular weight of 659.74 g/mol. Its IUPAC name is (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
PubChem CID162260997
Molecular FormulaC40H48Cl2N2O2
Molecular Weight659.74 g/mol
Exact Mass658.31
IUPAC Name(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
SMILESC[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.C[C@H](O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C20H24ClNO/c2*1-15(23)19-11-12-22(13-16-5-3-2-4-6-16)14-20(19)17-7-9-18(21)10-8-17/h2*2-10,15,19-20,23H,11-14H2,1H3/t15-,19+,20+;15-,19-,20-/m10/s1
InChIKeyZZGDFNYWMFSVPT-NTQFOGMZSA-N
XLogP8.65
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol with MolForge

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Related Compounds

[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
CID 59438124
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
2-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanamine
CID 68756665
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
3-(4-chlorophenyl)-4-methyl-1-(2-phenylethyl)piperidine
CID 91295133
(3S,4R)-1-benzyl-3-(4-chlorophenyl)-N-methoxy-N-methylpiperidine-4-carboxamide
CID 59438190
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
(1-benzyl-3-methylpiperidin-4-yl)-phenylmethanamine
CID 3064195

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol?
The IUPAC name of (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol (CID 162260997) is (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol?
The canonical SMILES for (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol is C[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.C[C@H](O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol?
The InChIKey is ZZGDFNYWMFSVPT-NTQFOGMZSA-N. The full InChI is InChI=1S/2C20H24ClNO/c2*1-15(23)19-11-12-22(13-16-5-3-2-4-6-16)14-20(19)17-7-9-18(21)10-8-17/h2*2-10,15,19-20,23H,11-14H2,1H3/t15-,19+,20+;15-,19-,20-/m10/s1.
What are the key properties of (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol?
(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol has a molecular weight of 659.74 g/mol, XLogP of 8.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol is sourced from PubChem (CID 162260997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).