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

C34H38F4N4O7 — CID 86577853

IUPACmethyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-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](c1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C34H38F4N4O7/c1-46-24-11-6-10-22(16-24)29(21-8-4-3-5-9-21)30(42-33(45)47-2)31(43)41-28-13-7-12-27(35)26(28)15-14-25-17-39-23(18-48-25)19-49-32(44)40-20-34(36,37)38/h3-13,16,23,25,29-30,39H,14-15,17-20H2,1-2H3,(H,40,44)(H,41,43)(H,42,45)/t23-,25+,29+,30-/m0/s1
InChIKeyPHGNPYUYJMWCMN-QYAIXFPBSA-N
MW690.69 g/mol
LogP4.91
Rot. Bonds13

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

methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 86577853) has the molecular formula C34H38F4N4O7 and a molecular weight of 690.69 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID86577853
Molecular FormulaC34H38F4N4O7
Molecular Weight690.69 g/mol
Exact Mass690.27
IUPAC Namemethyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-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](c1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C34H38F4N4O7/c1-46-24-11-6-10-22(16-24)29(21-8-4-3-5-9-21)30(42-33(45)47-2)31(43)41-28-13-7-12-27(35)26(28)15-14-25-17-39-23(18-48-25)19-49-32(44)40-20-34(36,37)38/h3-13,16,23,25,29-30,39H,14-15,17-20H2,1-2H3,(H,40,44)(H,41,43)(H,42,45)/t23-,25+,29+,30-/m0/s1
InChIKeyPHGNPYUYJMWCMN-QYAIXFPBSA-N
XLogP4.91
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.69
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 86577853) is methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-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](c1ccccc1)c1cccc(OC)c1.
What is the InChIKey of methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PHGNPYUYJMWCMN-QYAIXFPBSA-N. The full InChI is InChI=1S/C34H38F4N4O7/c1-46-24-11-6-10-22(16-24)29(21-8-4-3-5-9-21)30(42-33(45)47-2)31(43)41-28-13-7-12-27(35)26(28)15-14-25-17-39-23(18-48-25)19-49-32(44)40-20-34(36,37)38/h3-13,16,23,25,29-30,39H,14-15,17-20H2,1-2H3,(H,40,44)(H,41,43)(H,42,45)/t23-,25+,29+,30-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 690.69 g/mol, XLogP of 4.91, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-(3-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 86577853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).