(1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine

C40H48F2N2O3 — CID 68558842

IUPAC(1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine
SMILESC[C@@H]1N[C@@H]([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)CO[C@H]1OCC(C)(C)C
InChIInChI=1S/C40H48F2N2O3/c1-29-39(47-28-40(2,3)4)46-27-36(43-29)38(45-26-32-18-12-7-13-19-32)37(22-33-20-34(41)23-35(42)21-33)44(24-30-14-8-5-9-15-30)25-31-16-10-6-11-17-31/h5-21,23,29,36-39,43H,22,24-28H2,1-4H3/t29-,36+,37-,38-,39-/m0/s1
InChIKeyNVEVXIDSXDJJOT-SUPZAWNVSA-N
MW642.83 g/mol
LogP7.93
Rot. Bonds14

About (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine

(1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine (PubChem CID 68558842) has the molecular formula C40H48F2N2O3 and a molecular weight of 642.83 g/mol. Its IUPAC name is (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name(1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine
PubChem CID68558842
Molecular FormulaC40H48F2N2O3
Molecular Weight642.83 g/mol
Exact Mass642.36
IUPAC Name(1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine
SMILESC[C@@H]1N[C@@H]([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)CO[C@H]1OCC(C)(C)C
InChIInChI=1S/C40H48F2N2O3/c1-29-39(47-28-40(2,3)4)46-27-36(43-29)38(45-26-32-18-12-7-13-19-32)37(22-33-20-34(41)23-35(42)21-33)44(24-30-14-8-5-9-15-30)25-31-16-10-6-11-17-31/h5-21,23,29,36-39,43H,22,24-28H2,1-4H3/t29-,36+,37-,38-,39-/m0/s1
InChIKeyNVEVXIDSXDJJOT-SUPZAWNVSA-N
XLogP7.93
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine?
The IUPAC name of (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine (CID 68558842) is (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine.
What is the SMILES notation for (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine?
The canonical SMILES for (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine is C[C@@H]1N[C@@H]([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)CO[C@H]1OCC(C)(C)C.
What is the InChIKey of (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine?
The InChIKey is NVEVXIDSXDJJOT-SUPZAWNVSA-N. The full InChI is InChI=1S/C40H48F2N2O3/c1-29-39(47-28-40(2,3)4)46-27-36(43-29)38(45-26-32-18-12-7-13-19-32)37(22-33-20-34(41)23-35(42)21-33)44(24-30-14-8-5-9-15-30)25-31-16-10-6-11-17-31/h5-21,23,29,36-39,43H,22,24-28H2,1-4H3/t29-,36+,37-,38-,39-/m0/s1.
What are the key properties of (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine?
(1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine has a molecular weight of 642.83 g/mol, XLogP of 7.93, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N-dibenzyl-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-phenylmethoxypropan-2-amine is sourced from PubChem (CID 68558842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).