methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate

C31H35F3N6O6 — CID 86577947

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35F3N6O6/c1-44-30(43)40-27(26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)28(41)39-25-15-35-19-38-24(25)13-12-23-14-36-22(16-45-23)17-46-29(42)37-18-31(32,33)34/h2-11,15,19,22-23,26-27,36H,12-14,16-18H2,1H3,(H,37,42)(H,39,41)(H,40,43)/t22-,23+,27-/m0/s1
InChIKeyFFDFNFQFGNBQCU-OBTVHEKISA-N
MW644.65 g/mol
LogP3.55
Rot. Bonds12

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate (PubChem CID 86577947) has the molecular formula C31H35F3N6O6 and a molecular weight of 644.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate
PubChem CID86577947
Molecular FormulaC31H35F3N6O6
Molecular Weight644.65 g/mol
Exact Mass644.26
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncnc1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35F3N6O6/c1-44-30(43)40-27(26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)28(41)39-25-15-35-19-38-24(25)13-12-23-14-36-22(16-45-23)17-46-29(42)37-18-31(32,33)34/h2-11,15,19,22-23,26-27,36H,12-14,16-18H2,1H3,(H,37,42)(H,39,41)(H,40,43)/t22-,23+,27-/m0/s1
InChIKeyFFDFNFQFGNBQCU-OBTVHEKISA-N
XLogP3.55
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.65
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]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-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate (CID 86577947) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncnc1CC[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-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
The InChIKey is FFDFNFQFGNBQCU-OBTVHEKISA-N. The full InChI is InChI=1S/C31H35F3N6O6/c1-44-30(43)40-27(26(20-8-4-2-5-9-20)21-10-6-3-7-11-21)28(41)39-25-15-35-19-38-24(25)13-12-23-14-36-22(16-45-23)17-46-29(42)37-18-31(32,33)34/h2-11,15,19,22-23,26-27,36H,12-14,16-18H2,1H3,(H,37,42)(H,39,41)(H,40,43)/t22-,23+,27-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate has a molecular weight of 644.65 g/mol, XLogP of 3.55, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]pyrimidin-5-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 86577947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).