methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C33H37F3N4O6 — CID 86578263

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37F3N4O6/c1-44-32(43)40-29(28(23-11-4-2-5-12-23)24-13-6-3-7-14-24)30(41)39-27-15-9-8-10-22(27)16-17-26-18-37-25(19-45-26)20-46-31(42)38-21-33(34,35)36/h2-15,25-26,28-29,37H,16-21H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t25-,26+,29-/m0/s1
InChIKeyPVNUMLKYPRPZHY-HFASVGIHSA-N
MW642.68 g/mol
LogP4.76
Rot. Bonds12

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 86578263) has the molecular formula C33H37F3N4O6 and a molecular weight of 642.68 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID86578263
Molecular FormulaC33H37F3N4O6
Molecular Weight642.68 g/mol
Exact Mass642.27
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37F3N4O6/c1-44-32(43)40-29(28(23-11-4-2-5-12-23)24-13-6-3-7-14-24)30(41)39-27-15-9-8-10-22(27)16-17-26-18-37-25(19-45-26)20-46-31(42)38-21-33(34,35)36/h2-15,25-26,28-29,37H,16-21H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t25-,26+,29-/m0/s1
InChIKeyPVNUMLKYPRPZHY-HFASVGIHSA-N
XLogP4.76
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 86578263) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is PVNUMLKYPRPZHY-HFASVGIHSA-N. The full InChI is InChI=1S/C33H37F3N4O6/c1-44-32(43)40-29(28(23-11-4-2-5-12-23)24-13-6-3-7-14-24)30(41)39-27-15-9-8-10-22(27)16-17-26-18-37-25(19-45-26)20-46-31(42)38-21-33(34,35)36/h2-15,25-26,28-29,37H,16-21H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t25-,26+,29-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 642.68 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 86578263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).