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

C42H39F6NO5 — CID 155818718

IUPAC2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2Cc2cc(C)cc(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)c2O)cc1
InChIInChI=1S/C42H39F6NO5/c1-26-23-27(25-49-22-4-5-37(49)40(52,30-14-18-34(53-2)19-15-30)31-16-20-35(54-3)21-17-31)38(50)36(24-26)39(51,28-6-10-32(11-7-28)41(43,44)45)29-8-12-33(13-9-29)42(46,47)48/h6-21,23-24,37,50-52H,4-5,22,25H2,1-3H3/t37-/m0/s1
InChIKeyRCDWPTOELUNTMD-QNGWXLTQSA-N
MW751.76 g/mol
LogP8.94
Rot. Bonds10

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

2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol (PubChem CID 155818718) has the molecular formula C42H39F6NO5 and a molecular weight of 751.76 g/mol. Its IUPAC name is 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol
PubChem CID155818718
Molecular FormulaC42H39F6NO5
Molecular Weight751.76 g/mol
Exact Mass751.27
IUPAC Name2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2Cc2cc(C)cc(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)c2O)cc1
InChIInChI=1S/C42H39F6NO5/c1-26-23-27(25-49-22-4-5-37(49)40(52,30-14-18-34(53-2)19-15-30)31-16-20-35(54-3)21-17-31)38(50)36(24-26)39(51,28-6-10-32(11-7-28)41(43,44)45)29-8-12-33(13-9-29)42(46,47)48/h6-21,23-24,37,50-52H,4-5,22,25H2,1-3H3/t37-/m0/s1
InChIKeyRCDWPTOELUNTMD-QNGWXLTQSA-N
XLogP8.94
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.76
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
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
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-[4-hydroxy-2-(trifluoromethyl)phenyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25008822
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4''-(hydroxymethyl)-6'-methoxy-2''-methyl-4-(trifluoromethyl)-1,1':3',1''-terphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 25008993
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(1-hydroxypropyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57704798
(4S,5R)-3-[[2-[5-(1-hydroxypropyl)-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58355947
(4S,5R)-3-[[2-[5-[4-hydroxy-2-(trifluoromethyl)phenyl]-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58355949
(4S,5R)-3-[[2-[5-[4-(hydroxymethyl)-2-methylphenyl]-2-methoxyphenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58355986
(3S,7S)-4-benzyl-3-(4-fluorophenyl)-7-[2-methoxy-5-(trifluoromethyl)phenyl]-1,9-dioxa-4-azaspiro[4.5]decan-7-ol
CID 67673614
(3S,7R)-3-(4-fluorophenyl)-7-methoxy-4-[(2-methoxyphenyl)methyl]-7-[2-methoxy-5-(trifluoromethyl)phenyl]-1,9-dioxa-4-azaspiro[4.5]decane
CID 70299043
(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-methoxy-7-[2-methoxy-5-(trifluoromethyl)phenyl]-1,9-dioxa-4-azaspiro[4.5]decane
CID 70299227

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol?
The IUPAC name of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol (CID 155818718) is 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2Cc2cc(C)cc(C(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-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol?
The InChIKey is RCDWPTOELUNTMD-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H39F6NO5/c1-26-23-27(25-49-22-4-5-37(49)40(52,30-14-18-34(53-2)19-15-30)31-16-20-35(54-3)21-17-31)38(50)36(24-26)39(51,28-6-10-32(11-7-28)41(43,44)45)29-8-12-33(13-9-29)42(46,47)48/h6-21,23-24,37,50-52H,4-5,22,25H2,1-3H3/t37-/m0/s1.
What are the key properties of 2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol?
2-[[(2S)-2-[hydroxy-bis(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol has a molecular weight of 751.76 g/mol, XLogP of 8.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]-4-methylphenol is sourced from PubChem (CID 155818718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).