(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol

C27H24F7NO3 — CID 87813267

IUPAC(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
SMILESOC[C@@H](OC1OCCN(Cc2ccccc2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F7NO3/c28-22-8-6-18(7-9-22)24-25(37-11-10-35(24)15-17-4-2-1-3-5-17)38-23(16-36)19-12-20(26(29,30)31)14-21(13-19)27(32,33)34/h1-9,12-14,23-25,36H,10-11,15-16H2/t23-,24?,25?/m1/s1
InChIKeyQYDFODXBJOYOFO-CZUALIRWSA-N
MW543.48 g/mol
LogP6.51
Rot. Bonds7

About (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol

(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol (PubChem CID 87813267) has the molecular formula C27H24F7NO3 and a molecular weight of 543.48 g/mol. Its IUPAC name is (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
PubChem CID87813267
Molecular FormulaC27H24F7NO3
Molecular Weight543.48 g/mol
Exact Mass543.16
IUPAC Name(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
SMILESOC[C@@H](OC1OCCN(Cc2ccccc2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F7NO3/c28-22-8-6-18(7-9-22)24-25(37-11-10-35(24)15-17-4-2-1-3-5-17)38-23(16-36)19-12-20(26(29,30)31)14-21(13-19)27(32,33)34/h1-9,12-14,23-25,36H,10-11,15-16H2/t23-,24?,25?/m1/s1
InChIKeyQYDFODXBJOYOFO-CZUALIRWSA-N
XLogP6.51
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine
CID 21308853
[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate
CID 22860714
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-3-(4-fluorophenyl)morpholine
CID 21348563
(2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine
CID 10531317
1-[5-[[2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 87798016
3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane
CID 143854211
[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] propan-2-yl carbonate
CID 11111533
2-bis(phenylmethoxy)phosphoryl-5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one
CID 137099331
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazolidin-3-one
CID 10280285
[3-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 137184358
(Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea
CID 143854196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol (CID 87813267) is (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol is OC[C@@H](OC1OCCN(Cc2ccccc2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
The InChIKey is QYDFODXBJOYOFO-CZUALIRWSA-N. The full InChI is InChI=1S/C27H24F7NO3/c28-22-8-6-18(7-9-22)24-25(37-11-10-35(24)15-17-4-2-1-3-5-17)38-23(16-36)19-12-20(26(29,30)31)14-21(13-19)27(32,33)34/h1-9,12-14,23-25,36H,10-11,15-16H2/t23-,24?,25?/m1/s1.
What are the key properties of (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol?
(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol has a molecular weight of 543.48 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 87813267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).