[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone

C31H36N2O2 — CID 71204800

IUPAC[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone
SMILESCOCCc1cccc([C@@H]2CNC[C@H]2C(=O)N2CC[C@H](c3ccccc3)C[C@H]2c2ccccc2)c1
InChIInChI=1S/C31H36N2O2/c1-35-18-16-23-9-8-14-27(19-23)28-21-32-22-29(28)31(34)33-17-15-26(24-10-4-2-5-11-24)20-30(33)25-12-6-3-7-13-25/h2-14,19,26,28-30,32H,15-18,20-22H2,1H3/t26-,28-,29+,30-/m0/s1
InChIKeyGOXYXHWYKUIICM-OGAWYMSISA-N
MW468.64 g/mol
LogP5.33
Rot. Bonds7

About [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone

[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone (PubChem CID 71204800) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone
PubChem CID71204800
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone
SMILESCOCCc1cccc([C@@H]2CNC[C@H]2C(=O)N2CC[C@H](c3ccccc3)C[C@H]2c2ccccc2)c1
InChIInChI=1S/C31H36N2O2/c1-35-18-16-23-9-8-14-27(19-23)28-21-32-22-29(28)31(34)33-17-15-26(24-10-4-2-5-11-24)20-30(33)25-12-6-3-7-13-25/h2-14,19,26,28-30,32H,15-18,20-22H2,1H3/t26-,28-,29+,30-/m0/s1
InChIKeyGOXYXHWYKUIICM-OGAWYMSISA-N
XLogP5.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone?
The IUPAC name of [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone (CID 71204800) is [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone is COCCc1cccc([C@@H]2CNC[C@H]2C(=O)N2CC[C@H](c3ccccc3)C[C@H]2c2ccccc2)c1.
What is the InChIKey of [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone?
The InChIKey is GOXYXHWYKUIICM-OGAWYMSISA-N. The full InChI is InChI=1S/C31H36N2O2/c1-35-18-16-23-9-8-14-27(19-23)28-21-32-22-29(28)31(34)33-17-15-26(24-10-4-2-5-11-24)20-30(33)25-12-6-3-7-13-25/h2-14,19,26,28-30,32H,15-18,20-22H2,1H3/t26-,28-,29+,30-/m0/s1.
What are the key properties of [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone?
[(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone has a molecular weight of 468.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2,4-diphenylpiperidin-1-yl]-[(3S,4R)-4-[3-(2-methoxyethyl)phenyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 71204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).