[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate

C23H31F5N2O5 — CID 68562973

IUPAC[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](OC(=O)C(F)(F)F)[C@H]1CO[C@@H](OCCC(C)(C)C)CN1
InChIInChI=1S/C23H31F5N2O5/c1-13(31)30-17(9-14-7-15(24)10-16(25)8-14)20(35-21(32)23(26,27)28)18-12-34-19(11-29-18)33-6-5-22(2,3)4/h7-8,10,17-20,29H,5-6,9,11-12H2,1-4H3,(H,30,31)/t17-,18+,19+,20-/m0/s1
InChIKeyLSYMSDMITBZISO-NMLBUPMWSA-N
MW510.50 g/mol
LogP3.25
Rot. Bonds9

About [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate

[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate (PubChem CID 68562973) has the molecular formula C23H31F5N2O5 and a molecular weight of 510.50 g/mol. Its IUPAC name is [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate
PubChem CID68562973
Molecular FormulaC23H31F5N2O5
Molecular Weight510.50 g/mol
Exact Mass510.22
IUPAC Name[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](OC(=O)C(F)(F)F)[C@H]1CO[C@@H](OCCC(C)(C)C)CN1
InChIInChI=1S/C23H31F5N2O5/c1-13(31)30-17(9-14-7-15(24)10-16(25)8-14)20(35-21(32)23(26,27)28)18-12-34-19(11-29-18)33-6-5-22(2,3)4/h7-8,10,17-20,29H,5-6,9,11-12H2,1-4H3,(H,30,31)/t17-,18+,19+,20-/m0/s1
InChIKeyLSYMSDMITBZISO-NMLBUPMWSA-N
XLogP3.25
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate (CID 68562973) is [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](OC(=O)C(F)(F)F)[C@H]1CO[C@@H](OCCC(C)(C)C)CN1.
What is the InChIKey of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
The InChIKey is LSYMSDMITBZISO-NMLBUPMWSA-N. The full InChI is InChI=1S/C23H31F5N2O5/c1-13(31)30-17(9-14-7-15(24)10-16(25)8-14)20(35-21(32)23(26,27)28)18-12-34-19(11-29-18)33-6-5-22(2,3)4/h7-8,10,17-20,29H,5-6,9,11-12H2,1-4H3,(H,30,31)/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate?
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate has a molecular weight of 510.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68562973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).