methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate

C22H21F6NO4 — CID 10648288

IUPACmethyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6NO4/c1-31-18(30)12-29-7-8-32-20(19(29)15-5-3-2-4-6-15)33-13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19?,20-/m1/s1
InChIKeyHKQKWZAMVUVBGL-GFOWMXPYSA-N
MW477.40 g/mol
LogP4.81
Rot. Bonds6

About methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate

methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate (PubChem CID 10648288) has the molecular formula C22H21F6NO4 and a molecular weight of 477.40 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate
PubChem CID10648288
Molecular FormulaC22H21F6NO4
Molecular Weight477.40 g/mol
Exact Mass477.14
IUPAC Namemethyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6NO4/c1-31-18(30)12-29-7-8-32-20(19(29)15-5-3-2-4-6-15)33-13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19?,20-/m1/s1
InChIKeyHKQKWZAMVUVBGL-GFOWMXPYSA-N
XLogP4.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate (CID 10648288) is methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate is COC(=O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate?
The InChIKey is HKQKWZAMVUVBGL-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H21F6NO4/c1-31-18(30)12-29-7-8-32-20(19(29)15-5-3-2-4-6-15)33-13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19?,20-/m1/s1.
What are the key properties of methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate?
methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate has a molecular weight of 477.40 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]acetate is sourced from PubChem (CID 10648288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).