4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol

C42H43FN2O3 — CID 102270483

IUPAC4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
SMILESOc1c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)cc(F)cc1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H43FN2O3/c43-37-27-31(29-44-25-13-23-38(44)41(47,33-15-5-1-6-16-33)34-17-7-2-8-18-34)40(46)32(28-37)30-45-26-14-24-39(45)42(48,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-12,15-22,27-28,38-39,46-48H,13-14,23-26,29-30H2/t38-,39-/m1/s1
InChIKeyGTSIVJKQRBKVFS-LJEWAXOPSA-N
MW642.82 g/mol
LogP7.33
Rot. Bonds10

About 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol

4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol (PubChem CID 102270483) has the molecular formula C42H43FN2O3 and a molecular weight of 642.82 g/mol. Its IUPAC name is 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
PubChem CID102270483
Molecular FormulaC42H43FN2O3
Molecular Weight642.82 g/mol
Exact Mass642.33
IUPAC Name4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
SMILESOc1c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)cc(F)cc1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H43FN2O3/c43-37-27-31(29-44-25-13-23-38(44)41(47,33-15-5-1-6-16-33)34-17-7-2-8-18-34)40(46)32(28-37)30-45-26-14-24-39(45)42(48,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-12,15-22,27-28,38-39,46-48H,13-14,23-26,29-30H2/t38-,39-/m1/s1
InChIKeyGTSIVJKQRBKVFS-LJEWAXOPSA-N
XLogP7.33
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 57.33
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

2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
CID 134991209
2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol
CID 155896652
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
2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 101203421
[(2R)-1-benzylazetidin-2-yl]-diphenylmethanol
CID 12035662
2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 155921220
dinaphthalen-2-yl-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 11419413
(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-sulfonic acid
CID 71426341
[(2S)-1-benzylpyrrolidin-2-yl]-dinaphthalen-1-ylmethanol
CID 53235722
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
1-benzyl-3-hydroxy-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-2-one
CID 162561019
diphenyl-(1-pyridin-4-ylpyrrolidin-2-yl)methanol
CID 165347320

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol (CID 102270483) is 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol is Oc1c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)cc(F)cc1CN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
The InChIKey is GTSIVJKQRBKVFS-LJEWAXOPSA-N. The full InChI is InChI=1S/C42H43FN2O3/c43-37-27-31(29-44-25-13-23-38(44)41(47,33-15-5-1-6-16-33)34-17-7-2-8-18-34)40(46)32(28-37)30-45-26-14-24-39(45)42(48,35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-12,15-22,27-28,38-39,46-48H,13-14,23-26,29-30H2/t38-,39-/m1/s1.
What are the key properties of 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol has a molecular weight of 642.82 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 102270483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).