[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C23H32F2N2O2+2 — CID 7872763

IUPAC[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30F2N2O2/c1-26-13-11-21(12-14-26)27(2)15-22(28)16-29-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,21-23,28H,11-16H2,1-2H3/p+2/t22-/m1/s1
InChIKeyQNHZXTRGJXXAGI-JOCHJYFZSA-P
MW406.52 g/mol
LogP0.62
Rot. Bonds8

About [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 7872763) has the molecular formula C23H32F2N2O2+2 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID7872763
Molecular FormulaC23H32F2N2O2+2
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30F2N2O2/c1-26-13-11-21(12-14-26)27(2)15-22(28)16-29-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,21-23,28H,11-16H2,1-2H3/p+2/t22-/m1/s1
InChIKeyQNHZXTRGJXXAGI-JOCHJYFZSA-P
XLogP0.62
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 2409098
1-[bis(4-fluorophenyl)methoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 4876054
(2S)-1-[bis(4-fluorophenyl)methoxy]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 8009015
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7745987
(2S)-1-[bis(4-fluorophenyl)methoxy]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-ol
CID 31940245
3-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 16566048
dibenzyl-[(2R)-3-[bis(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2327881
1-[bis(4-fluorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 15945201
N-[4-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]sulfanylphenyl]acetamide
CID 16566055
1-[bis(4-fluorophenyl)methoxy]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-ol
CID 78815982
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium;2-hydroxy-2-oxoacetate
CID 11016871
1-fluoro-4-[1-(2-methylpropoxy)ethyl]benzene
CID 91711845

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 7872763) is [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH+](C)C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is QNHZXTRGJXXAGI-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H30F2N2O2/c1-26-13-11-21(12-14-26)27(2)15-22(28)16-29-23(17-3-7-19(24)8-4-17)18-5-9-20(25)10-6-18/h3-10,21-23,28H,11-16H2,1-2H3/p+2/t22-/m1/s1.
What are the key properties of [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
[(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 406.52 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 7872763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).