(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine

C28H26F7NO2 — CID 10929599

IUPAC(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine
SMILESC[C@H](c1ccccc1)N1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C28H26F7NO2/c1-17(19-6-4-3-5-7-19)36-12-13-37-26(25(36)20-8-10-24(29)11-9-20)38-18(2)21-14-22(27(30,31)32)16-23(15-21)28(33,34)35/h3-11,14-18,25-26H,12-13H2,1-2H3/t17-,18-,25?,26-/m1/s1
InChIKeyASYURTBQVZXUOJ-OKEXNQQHSA-N
MW541.51 g/mol
LogP8.10
Rot. Bonds6

About (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine

(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine (PubChem CID 10929599) has the molecular formula C28H26F7NO2 and a molecular weight of 541.51 g/mol. Its IUPAC name is (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine.

Molecular Properties

Compound Name(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine
PubChem CID10929599
Molecular FormulaC28H26F7NO2
Molecular Weight541.51 g/mol
Exact Mass541.19
IUPAC Name(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine
SMILESC[C@H](c1ccccc1)N1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C28H26F7NO2/c1-17(19-6-4-3-5-7-19)36-12-13-37-26(25(36)20-8-10-24(29)11-9-20)38-18(2)21-14-22(27(30,31)32)16-23(15-21)28(33,34)35/h3-11,14-18,25-26H,12-13H2,1-2H3/t17-,18-,25?,26-/m1/s1
InChIKeyASYURTBQVZXUOJ-OKEXNQQHSA-N
XLogP8.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine?
The IUPAC name of (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine (CID 10929599) is (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine.
What is the SMILES notation for (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine?
The canonical SMILES for (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine is C[C@H](c1ccccc1)N1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.
What is the InChIKey of (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine?
The InChIKey is ASYURTBQVZXUOJ-OKEXNQQHSA-N. The full InChI is InChI=1S/C28H26F7NO2/c1-17(19-6-4-3-5-7-19)36-12-13-37-26(25(36)20-8-10-24(29)11-9-20)38-18(2)21-14-22(27(30,31)32)16-23(15-21)28(33,34)35/h3-11,14-18,25-26H,12-13H2,1-2H3/t17-,18-,25?,26-/m1/s1.
What are the key properties of (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine?
(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine has a molecular weight of 541.51 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine is sourced from PubChem (CID 10929599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).