1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine

C31H38Cl2N2OS — CID 20694284

IUPAC1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
SMILESCO[C@@H](Cc1ccccc1)CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1
InChIInChI=1S/C31H38Cl2N2OS/c1-36-29(15-23-5-3-2-4-6-23)16-24-9-12-34(13-10-24)19-27-20-35(21-30(27)26-11-14-37-22-26)18-25-7-8-28(32)17-31(25)33/h2-8,11,14,17,22,24,27,29-30H,9-10,12-13,15-16,18-21H2,1H3/t27-,29-,30+/m0/s1
InChIKeyAYFZQPKRUAVLKO-LOAGWBBBSA-N
MW557.63 g/mol
LogP7.63
Rot. Bonds10

About 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine (PubChem CID 20694284) has the molecular formula C31H38Cl2N2OS and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine.

Molecular Properties

Compound Name1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
PubChem CID20694284
Molecular FormulaC31H38Cl2N2OS
Molecular Weight557.63 g/mol
Exact Mass556.21
IUPAC Name1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
SMILESCO[C@@H](Cc1ccccc1)CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1
InChIInChI=1S/C31H38Cl2N2OS/c1-36-29(15-23-5-3-2-4-6-23)16-24-9-12-34(13-10-24)19-27-20-35(21-30(27)26-11-14-37-22-26)18-25-7-8-28(32)17-31(25)33/h2-8,11,14,17,22,24,27,29-30H,9-10,12-13,15-16,18-21H2,1H3/t27-,29-,30+/m0/s1
InChIKeyAYFZQPKRUAVLKO-LOAGWBBBSA-N
XLogP7.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine?
The IUPAC name of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine (CID 20694284) is 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine.
What is the SMILES notation for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine?
The canonical SMILES for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine is CO[C@@H](Cc1ccccc1)CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1.
What is the InChIKey of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine?
The InChIKey is AYFZQPKRUAVLKO-LOAGWBBBSA-N. The full InChI is InChI=1S/C31H38Cl2N2OS/c1-36-29(15-23-5-3-2-4-6-23)16-24-9-12-34(13-10-24)19-27-20-35(21-30(27)26-11-14-37-22-26)18-25-7-8-28(32)17-31(25)33/h2-8,11,14,17,22,24,27,29-30H,9-10,12-13,15-16,18-21H2,1H3/t27-,29-,30+/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine?
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine has a molecular weight of 557.63 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine is sourced from PubChem (CID 20694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).