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

C45H44F6N2O3 — CID 134954154

IUPAC2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C45H44F6N2O3/c1-30-26-31(28-52-24-8-14-39(52)42(55,33-10-4-2-5-11-33)34-12-6-3-7-13-34)41(54)32(27-30)29-53-25-9-15-40(53)43(56,35-16-20-37(21-17-35)44(46,47)48)36-18-22-38(23-19-36)45(49,50)51/h2-7,10-13,16-23,26-27,39-40,54-56H,8-9,14-15,24-25,28-29H2,1H3/t39-,40-/m1/s1
InChIKeyZJCJGWIHZQYLRV-XRSDMRJBSA-N
MW774.85 g/mol
LogP9.54
Rot. Bonds10

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

2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 134954154) has the molecular formula C45H44F6N2O3 and a molecular weight of 774.85 g/mol. Its IUPAC name is 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID134954154
Molecular FormulaC45H44F6N2O3
Molecular Weight774.85 g/mol
Exact Mass774.33
IUPAC Name2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C45H44F6N2O3/c1-30-26-31(28-52-24-8-14-39(52)42(55,33-10-4-2-5-11-33)34-12-6-3-7-13-34)41(54)32(27-30)29-53-25-9-15-40(53)43(56,35-16-20-37(21-17-35)44(46,47)48)36-18-22-38(23-19-36)45(49,50)51/h2-7,10-13,16-23,26-27,39-40,54-56H,8-9,14-15,24-25,28-29H2,1H3/t39-,40-/m1/s1
InChIKeyZJCJGWIHZQYLRV-XRSDMRJBSA-N
XLogP9.54
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.85
LogP ≤ 59.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-Fluoro-4-hydroxy-5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 44378221
1-[[3,4-Difluoro-2-hydroxy-5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 44378213
1-[[4-Fluoro-2-hydroxy-5-[[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methyl]-4-(4-methylphenyl)piperidin-4-ol
CID 44378317
(2S)-1-[[2-Hydroxy-3-(trifluoromethyl)phenyl]methyl]-alpha,alpha-diphenyl-2-pyrrolidinemethanol
CID 52951201
(S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)-6-((2-(hydroxybis(4-methoxyphenyl)methyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155818718
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921218
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxybis(4-methoxyphenyl)methyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921219
(S)-2-((2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(hydroxydi(naphthalen-1-yl)methyl)-4-methylphenol
CID 155921221
(S,S)-(+)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol
CID 11308810
(S)-2,4-Di-tert-butyl-6-[[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl]phenol
CID 11374851
2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 12189771
6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-2-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 124577873

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (CID 134954154) is 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)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-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is ZJCJGWIHZQYLRV-XRSDMRJBSA-N. The full InChI is InChI=1S/C45H44F6N2O3/c1-30-26-31(28-52-24-8-14-39(52)42(55,33-10-4-2-5-11-33)34-12-6-3-7-13-34)41(54)32(27-30)29-53-25-9-15-40(53)43(56,35-16-20-37(21-17-35)44(46,47)48)36-18-22-38(23-19-36)45(49,50)51/h2-7,10-13,16-23,26-27,39-40,54-56H,8-9,14-15,24-25,28-29H2,1H3/t39-,40-/m1/s1.
What are the key properties of 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 774.85 g/mol, XLogP of 9.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 134954154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).