methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate

C32H39F5N4O7 — CID 86578241

IUPACmethyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C32H39F5N4O7/c1-45-31(44)41-28(27(20-11-13-46-14-12-20)19-5-7-21(33)8-6-19)29(42)40-26-4-2-3-25(34)24(26)10-9-23-15-38-22(16-47-23)17-48-30(43)39-18-32(35,36)37/h2-8,20,22-23,27-28,38H,9-18H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t22-,23+,27-,28-/m0/s1
InChIKeyMAEQBXGFIDFNOD-NPLHHVMXSA-N
MW686.68 g/mol
LogP4.42
Rot. Bonds12

About methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate

methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 86578241) has the molecular formula C32H39F5N4O7 and a molecular weight of 686.68 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
PubChem CID86578241
Molecular FormulaC32H39F5N4O7
Molecular Weight686.68 g/mol
Exact Mass686.27
IUPAC Namemethyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C32H39F5N4O7/c1-45-31(44)41-28(27(20-11-13-46-14-12-20)19-5-7-21(33)8-6-19)29(42)40-26-4-2-3-25(34)24(26)10-9-23-15-38-22(16-47-23)17-48-30(43)39-18-32(35,36)37/h2-8,20,22-23,27-28,38H,9-18H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t22-,23+,27-,28-/m0/s1
InChIKeyMAEQBXGFIDFNOD-NPLHHVMXSA-N
XLogP4.42
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.68
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate 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 methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate (CID 86578241) is methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?
The InChIKey is MAEQBXGFIDFNOD-NPLHHVMXSA-N. The full InChI is InChI=1S/C32H39F5N4O7/c1-45-31(44)41-28(27(20-11-13-46-14-12-20)19-5-7-21(33)8-6-19)29(42)40-26-4-2-3-25(34)24(26)10-9-23-15-38-22(16-47-23)17-48-30(43)39-18-32(35,36)37/h2-8,20,22-23,27-28,38H,9-18H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t22-,23+,27-,28-/m0/s1.
What are the key properties of methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate?
methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 686.68 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86578241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).