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

C33H36F6N2O3 — CID 155921218

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

2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 155921218) has the molecular formula C33H36F6N2O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol
• PubChem CID: 155921218
• Molecular Formula: C33H36F6N2O3
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.26
• IUPAC Name: 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol
• SMILES: Cc1cc(CN2CCC[C@H]2CO)c(O)c(CN2CCC[C@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C33H36F6N2O3/c1-21-16-22(18-40-14-2-4-28(40)20-42)30(43)23(17-21)19-41-15-3-5-29(41)31(44,24-6-10-26(11-7-24)32(34,35)36)25-8-12-27(13-9-25)33(37,38)39/h6-13,16-17,28-29,42-44H,2-5,14-15,18-20H2,1H3/t28-,29-/m0/s1
• InChIKey: ZXHQHRXESMACAF-VMPREFPWSA-N
• XLogP: 6.60
• TPSA: 67.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol?

The IUPAC name of 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol (CID 155921218) is 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol.

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

The canonical SMILES for 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCC[C@H]2CO)c(O)c(CN2CCC[C@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is ZXHQHRXESMACAF-VMPREFPWSA-N. The full InChI is InChI=1S/C33H36F6N2O3/c1-21-16-22(18-40-14-2-4-28(40)20-42)30(43)23(17-21)19-41-15-3-5-29(41)31(44,24-6-10-26(11-7-24)32(34,35)36)25-8-12-27(13-9-25)33(37,38)39/h6-13,16-17,28-29,42-44H,2-5,14-15,18-20H2,1H3/t28-,29-/m0/s1.

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

2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 622.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 155921218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).