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

C48H39F6NO3 — CID 155921221

IUPAC2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(O)c(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c1
InChIInChI=1S/C48H39F6NO3/c1-30-27-33(29-55-26-8-17-43(55)45(57,34-18-22-36(23-19-34)47(49,50)51)35-20-24-37(25-21-35)48(52,53)54)44(56)42(28-30)46(58,40-15-6-11-31-9-2-4-13-38(31)40)41-16-7-12-32-10-3-5-14-39(32)41/h2-7,9-16,18-25,27-28,43,56-58H,8,17,26,29H2,1H3/t43-/m0/s1
InChIKeyVBYAUESIPCHKFE-QLKFWGTOSA-N
MW791.83 g/mol
LogP11.23
Rot. Bonds8

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

2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol (PubChem CID 155921221) has the molecular formula C48H39F6NO3 and a molecular weight of 791.83 g/mol. Its IUPAC name is 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol
PubChem CID155921221
Molecular FormulaC48H39F6NO3
Molecular Weight791.83 g/mol
Exact Mass791.28
IUPAC Name2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(O)c(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c1
InChIInChI=1S/C48H39F6NO3/c1-30-27-33(29-55-26-8-17-43(55)45(57,34-18-22-36(23-19-34)47(49,50)51)35-20-24-37(25-21-35)48(52,53)54)44(56)42(28-30)46(58,40-15-6-11-31-9-2-4-13-38(31)40)41-16-7-12-32-10-3-5-14-39(32)41/h2-7,9-16,18-25,27-28,43,56-58H,8,17,26,29H2,1H3/t43-/m0/s1
InChIKeyVBYAUESIPCHKFE-QLKFWGTOSA-N
XLogP11.23
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.83
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[2-Hydroxy-3-(trifluoromethyl)phenyl]methyl]-alpha,alpha-diphenyl-2-pyrrolidinemethanol
CID 52951201
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
(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
(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
4-[4-[[Benzyl-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-2,6-ditert-butylphenol
CID 57694868
(R)-2-((2-(Hydroxydiphenylmethyl)pyrrolidin-1-yl)methyl)-6-(trifluoromethyl)phenol
CID 71491996
2-[[2-[Hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol
CID 75971493
2-[[2-(Dimethylamino)ethyl-[[3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-2-hydroxy-5-methylphenyl]methyl]amino]methyl]-6-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-4-methylphenol
CID 167466462

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol?
The IUPAC name of 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol (CID 155921221) is 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-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-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol?
The canonical SMILES for 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol is Cc1cc(CN2CCC[C@H]2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c(O)c(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c1.
What is the InChIKey of 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol?
The InChIKey is VBYAUESIPCHKFE-QLKFWGTOSA-N. The full InChI is InChI=1S/C48H39F6NO3/c1-30-27-33(29-55-26-8-17-43(55)45(57,34-18-22-36(23-19-34)47(49,50)51)35-20-24-37(25-21-35)48(52,53)54)44(56)42(28-30)46(58,40-15-6-11-31-9-2-4-13-38(31)40)41-16-7-12-32-10-3-5-14-39(32)41/h2-7,9-16,18-25,27-28,43,56-58H,8,17,26,29H2,1H3/t43-/m0/s1.
What are the key properties of 2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol?
2-[[(2S)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol has a molecular weight of 791.83 g/mol, XLogP of 11.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-[hydroxy(dinaphthalen-1-yl)methyl]-4-methylphenol is sourced from PubChem (CID 155921221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).