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

C34H34F8N4O7 — CID 86578199

IUPACmethyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-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)c1ccccc1OC(F)(F)F
InChIInChI=1S/C34H34F8N4O7/c1-50-32(49)46-29(28(19-9-11-20(35)12-10-19)24-5-2-3-8-27(24)53-34(40,41)42)30(47)45-26-7-4-6-25(36)23(26)14-13-22-15-43-21(16-51-22)17-52-31(48)44-18-33(37,38)39/h2-12,21-22,28-29,43H,13-18H2,1H3,(H,44,48)(H,45,47)(H,46,49)/t21-,22+,28-,29-/m0/s1
InChIKeyOHVYSTJKEMONGW-XPIHVTCWSA-N
MW762.65 g/mol
LogP5.94
Rot. Bonds13

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

methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 86578199) has the molecular formula C34H34F8N4O7 and a molecular weight of 762.65 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
PubChem CID86578199
Molecular FormulaC34H34F8N4O7
Molecular Weight762.65 g/mol
Exact Mass762.23
IUPAC Namemethyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-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)c1ccccc1OC(F)(F)F
InChIInChI=1S/C34H34F8N4O7/c1-50-32(49)46-29(28(19-9-11-20(35)12-10-19)24-5-2-3-8-27(24)53-34(40,41)42)30(47)45-26-7-4-6-25(36)23(26)14-13-22-15-43-21(16-51-22)17-52-31(48)44-18-33(37,38)39/h2-12,21-22,28-29,43H,13-18H2,1H3,(H,44,48)(H,45,47)(H,46,49)/t21-,22+,28-,29-/m0/s1
InChIKeyOHVYSTJKEMONGW-XPIHVTCWSA-N
XLogP5.94
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.65
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)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-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 86578199) is methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-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)c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is OHVYSTJKEMONGW-XPIHVTCWSA-N. The full InChI is InChI=1S/C34H34F8N4O7/c1-50-32(49)46-29(28(19-9-11-20(35)12-10-19)24-5-2-3-8-27(24)53-34(40,41)42)30(47)45-26-7-4-6-25(36)23(26)14-13-22-15-43-21(16-51-22)17-52-31(48)44-18-33(37,38)39/h2-12,21-22,28-29,43H,13-18H2,1H3,(H,44,48)(H,45,47)(H,46,49)/t21-,22+,28-,29-/m0/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-fluorophenyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 762.65 g/mol, XLogP of 5.94, 13 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-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxo-1-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 86578199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).