2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

C47H48F6N2O5 — CID 155921219

About 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 155921219) has the molecular formula C47H48F6N2O5 and a molecular weight of 834.90 g/mol. Its IUPAC name is 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
• PubChem CID: 155921219
• Molecular Formula: C47H48F6N2O5
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.35
• IUPAC Name: 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
• SMILES: COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2Cc2cc(C)cc(CN3CCC[C@H]3C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)c2O)cc1
• InChI: InChI=1S/C47H48F6N2O5/c1-30-26-31(28-54-24-4-6-41(54)44(57,33-8-12-37(13-9-33)46(48,49)50)34-10-14-38(15-11-34)47(51,52)53)43(56)32(27-30)29-55-25-5-7-42(55)45(58,35-16-20-39(59-2)21-17-35)36-18-22-40(60-3)23-19-36/h8-23,26-27,41-42,56-58H,4-7,24-25,28-29H2,1-3H3/t41-,42-/m0/s1
• InChIKey: WJOYFLCJQLRWAX-COCZKOEFSA-N
• XLogP: 9.56
• TPSA: 85.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

The IUPAC name of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (CID 155921219) is 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

What is the SMILES notation for 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

The canonical SMILES for 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2Cc2cc(C)cc(CN3CCC[C@H]3C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)c2O)cc1.

What is the InChIKey of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

The InChIKey is WJOYFLCJQLRWAX-COCZKOEFSA-N. The full InChI is InChI=1S/C47H48F6N2O5/c1-30-26-31(28-54-24-4-6-41(54)44(57,33-8-12-37(13-9-33)46(48,49)50)34-10-14-38(15-11-34)47(51,52)53)43(56)32(27-30)29-55-25-5-7-42(55)45(58,35-16-20-39(59-2)21-17-35)36-18-22-40(60-3)23-19-36/h8-23,26-27,41-42,56-58H,4-7,24-25,28-29H2,1-3H3/t41-,42-/m0/s1.

What are the key properties of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?

2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 834.90 g/mol, XLogP of 9.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 155921219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).