methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C33H33F8N5O6 — CID 86578210

IUPACmethyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H33F8N5O6/c1-50-31(49)46-28(27(19-4-8-21(34)9-5-19)18-2-6-20(7-3-18)33(39,40)41)29(47)45-26-14-42-13-25(35)24(26)11-10-23-12-43-22(15-51-23)16-52-30(48)44-17-32(36,37)38/h2-9,13-14,22-23,27-28,43H,10-12,15-17H2,1H3,(H,44,48)(H,45,47)(H,46,49)/t22-,23+,27-,28-/m0/s1
InChIKeyURIFRKLSKWKSPY-NPLHHVMXSA-N
MW747.64 g/mol
LogP5.45
Rot. Bonds12

About methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 86578210) has the molecular formula C33H33F8N5O6 and a molecular weight of 747.64 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID86578210
Molecular FormulaC33H33F8N5O6
Molecular Weight747.64 g/mol
Exact Mass747.23
IUPAC Namemethyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H33F8N5O6/c1-50-31(49)46-28(27(19-4-8-21(34)9-5-19)18-2-6-20(7-3-18)33(39,40)41)29(47)45-26-14-42-13-25(35)24(26)11-10-23-12-43-22(15-51-23)16-52-30(48)44-17-32(36,37)38/h2-9,13-14,22-23,27-28,43H,10-12,15-17H2,1H3,(H,44,48)(H,45,47)(H,46,49)/t22-,23+,27-,28-/m0/s1
InChIKeyURIFRKLSKWKSPY-NPLHHVMXSA-N
XLogP5.45
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.64
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 86578210) is methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is URIFRKLSKWKSPY-NPLHHVMXSA-N. The full InChI is InChI=1S/C33H33F8N5O6/c1-50-31(49)46-28(27(19-4-8-21(34)9-5-19)18-2-6-20(7-3-18)33(39,40)41)29(47)45-26-14-42-13-25(35)24(26)11-10-23-12-43-22(15-51-23)16-52-30(48)44-17-32(36,37)38/h2-9,13-14,22-23,27-28,43H,10-12,15-17H2,1H3,(H,44,48)(H,45,47)(H,46,49)/t22-,23+,27-,28-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 747.64 g/mol, XLogP of 5.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 86578210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).