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

C27H22F9NO2 — CID 155896652

IUPAC2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol
SMILESOc1c(CN2CCCC2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cccc1C(F)(F)F
InChIInChI=1S/C27H22F9NO2/c28-25(29,30)19-10-6-17(7-11-19)24(39,18-8-12-20(13-9-18)26(31,32)33)22-5-2-14-37(22)15-16-3-1-4-21(23(16)38)27(34,35)36/h1,3-4,6-13,22,38-39H,2,5,14-15H2
InChIKeyLINPZJJKBWDYRS-UHFFFAOYSA-N
MW563.46 g/mol
LogP7.35
Rot. Bonds5

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

2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol (PubChem CID 155896652) has the molecular formula C27H22F9NO2 and a molecular weight of 563.46 g/mol. Its IUPAC name is 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol
PubChem CID155896652
Molecular FormulaC27H22F9NO2
Molecular Weight563.46 g/mol
Exact Mass563.15
IUPAC Name2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol
SMILESOc1c(CN2CCCC2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cccc1C(F)(F)F
InChIInChI=1S/C27H22F9NO2/c28-25(29,30)19-10-6-17(7-11-19)24(39,18-8-12-20(13-9-18)26(31,32)33)22-5-2-14-37(22)15-16-3-1-4-21(23(16)38)27(34,35)36/h1,3-4,6-13,22,38-39H,2,5,14-15H2
InChIKeyLINPZJJKBWDYRS-UHFFFAOYSA-N
XLogP7.35
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
CID 102270483
2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
CID 134991209
2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 155921220
[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanol
CID 3116751
2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 101203421
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
[(2S)-1-benzylpyrrolidin-2-yl]-dinaphthalen-1-ylmethanol
CID 53235722
dinaphthalen-2-yl-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 11419413
zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc
CID 166039687
2-methoxy-6-[[(1R)-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231483
1-benzyl-3-hydroxy-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-2-one
CID 162561019
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol (CID 155896652) is 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol is Oc1c(CN2CCCC2C(O)(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cccc1C(F)(F)F.
What is the InChIKey of 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol?
The InChIKey is LINPZJJKBWDYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9NO2/c28-25(29,30)19-10-6-17(7-11-19)24(39,18-8-12-20(13-9-18)26(31,32)33)22-5-2-14-37(22)15-16-3-1-4-21(23(16)38)27(34,35)36/h1,3-4,6-13,22,38-39H,2,5,14-15H2.
What are the key properties of 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol?
2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol has a molecular weight of 563.46 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 155896652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).