[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate

C26H20F7NO3 — CID 22860714

IUPAC[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESO=C(O[C@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H20F7NO3/c27-19-9-6-17(7-10-19)22-24(36-13-12-34(22)15-16-4-2-1-3-5-16)37-23(35)20-14-18(25(28,29)30)8-11-21(20)26(31,32)33/h1-11,14,22,24H,12-13,15H2/t22-,24+/m0/s1
InChIKeyHCLQOYBFMFLYMO-LADGPHEKSA-N
MW527.44 g/mol
LogP6.62
Rot. Bonds5

About [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate

[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 22860714) has the molecular formula C26H20F7NO3 and a molecular weight of 527.44 g/mol. Its IUPAC name is [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate
PubChem CID22860714
Molecular FormulaC26H20F7NO3
Molecular Weight527.44 g/mol
Exact Mass527.13
IUPAC Name[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESO=C(O[C@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C26H20F7NO3/c27-19-9-6-17(7-10-19)22-24(36-13-12-34(22)15-16-4-2-1-3-5-16)37-23(35)20-14-18(25(28,29)30)8-11-21(20)26(31,32)33/h1-11,14,22,24H,12-13,15H2/t22-,24+/m0/s1
InChIKeyHCLQOYBFMFLYMO-LADGPHEKSA-N
XLogP6.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
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
[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] propan-2-yl carbonate
CID 11111533
(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
CID 87813267
4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-3-(4-fluorophenyl)morpholine
CID 21348563
(2S,3S)-4-benzyl-3-(4-fluorophenyl)-2-methylmorpholine
CID 59896106
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetamide
CID 10298340
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
(2S,3S)-4-benzyl-2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]butoxy]-3-phenylmorpholine
CID 10531317
6-[(2S,3R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]hexanoic acid
CID 22860742
3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137068361
[benzoyloxy-[3-[[(2R,3S)-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]phosphoryl] benzoate
CID 135871216
5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde
CID 174462319

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate (CID 22860714) is [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate is O=C(O[C@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is HCLQOYBFMFLYMO-LADGPHEKSA-N. The full InChI is InChI=1S/C26H20F7NO3/c27-19-9-6-17(7-10-19)22-24(36-13-12-34(22)15-16-4-2-1-3-5-16)37-23(35)20-14-18(25(28,29)30)8-11-21(20)26(31,32)33/h1-11,14,22,24H,12-13,15H2/t22-,24+/m0/s1.
What are the key properties of [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate?
[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 527.44 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 22860714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).