(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one

C60H49F21N3O8+ — CID 158426672

IUPAC(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one
SMILESC[C@@H](O[C@H]1OCC(=O)NC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1OCCN=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1OCC[N+](O)=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO3.C20H17F7NO3.C20H16F7NO2/c1-10(12-6-13(19(22,23)24)8-14(7-12)20(25,26)27)31-18-17(28-16(29)9-30-18)11-2-4-15(21)5-3-11;1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)31-18-17(28(29)6-7-30-18)12-2-4-16(21)5-3-12;1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-8,10,17-18H,9H2,1H3,(H,28,29);2-5,8-11,18,29H,6-7H2,1H3;2-5,8-11,18H,6-7H2,1H3/q;+1;/t10-,17?,18-;2*11-,18-/m111/s1
InChIKeyPUYXIFSGDHDXQT-VLKGRRKXSA-N
MW1339.02 g/mol
LogP16.13
Rot. Bonds12

About (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one

(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one (PubChem CID 158426672) has the molecular formula C60H49F21N3O8+ and a molecular weight of 1339.02 g/mol. Its IUPAC name is (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one.

Molecular Properties

Compound Name(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one
PubChem CID158426672
Molecular FormulaC60H49F21N3O8+
Molecular Weight1339.02 g/mol
Exact Mass1338.32
IUPAC Name(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one
SMILESC[C@@H](O[C@H]1OCC(=O)NC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1OCCN=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1OCC[N+](O)=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO3.C20H17F7NO3.C20H16F7NO2/c1-10(12-6-13(19(22,23)24)8-14(7-12)20(25,26)27)31-18-17(28-16(29)9-30-18)11-2-4-15(21)5-3-11;1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)31-18-17(28(29)6-7-30-18)12-2-4-16(21)5-3-12;1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-8,10,17-18H,9H2,1H3,(H,28,29);2-5,8-11,18,29H,6-7H2,1H3;2-5,8-11,18H,6-7H2,1H3/q;+1;/t10-,17?,18-;2*11-,18-/m111/s1
InChIKeyPUYXIFSGDHDXQT-VLKGRRKXSA-N
XLogP16.13
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.02
LogP ≤ 516.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one?
The IUPAC name of (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one (CID 158426672) is (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one.
What is the SMILES notation for (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one?
The canonical SMILES for (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one is C[C@@H](O[C@H]1OCC(=O)NC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1OCCN=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](O[C@H]1OCC[N+](O)=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one?
The InChIKey is PUYXIFSGDHDXQT-VLKGRRKXSA-N. The full InChI is InChI=1S/C20H16F7NO3.C20H17F7NO3.C20H16F7NO2/c1-10(12-6-13(19(22,23)24)8-14(7-12)20(25,26)27)31-18-17(28-16(29)9-30-18)11-2-4-15(21)5-3-11;1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)31-18-17(28(29)6-7-30-18)12-2-4-16(21)5-3-12;1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-8,10,17-18H,9H2,1H3,(H,28,29);2-5,8-11,18,29H,6-7H2,1H3;2-5,8-11,18H,6-7H2,1H3/q;+1;/t10-,17?,18-;2*11-,18-/m111/s1.
What are the key properties of (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one?
(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one has a molecular weight of 1339.02 g/mol, XLogP of 16.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine;(6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-hydroxy-3,6-dihydro-2H-1,4-oxazin-4-ium;(5S,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one is sourced from PubChem (CID 158426672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).