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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate

C34H37F5N4O7 — CID 86577854

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-(3-methoxyphenyl)-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)c1cccc(OC)c1
InChIInChI=1S/C34H37F5N4O7/c1-47-24-6-3-5-21(15-24)29(20-9-11-22(35)12-10-20)30(43-33(46)48-2)31(44)42-28-8-4-7-27(36)26(28)14-13-25-16-40-23(17-49-25)18-50-32(45)41-19-34(37,38)39/h3-12,15,23,25,29-30,40H,13-14,16-19H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t23-,25+,29+,30-/m0/s1
InChIKeyMWXRXPHDQAOUEL-QYAIXFPBSA-N
MW708.68 g/mol
LogP5.05
Rot. Bonds13

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 86577854) has the molecular formula C34H37F5N4O7 and a molecular weight of 708.68 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate
PubChem CID86577854
Molecular FormulaC34H37F5N4O7
Molecular Weight708.68 g/mol
Exact Mass708.26
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-(3-methoxyphenyl)-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)c1cccc(OC)c1
InChIInChI=1S/C34H37F5N4O7/c1-47-24-6-3-5-21(15-24)29(20-9-11-22(35)12-10-20)30(43-33(46)48-2)31(44)42-28-8-4-7-27(36)26(28)14-13-25-16-40-23(17-49-25)18-50-32(45)41-19-34(37,38)39/h3-12,15,23,25,29-30,40H,13-14,16-19H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t23-,25+,29+,30-/m0/s1
InChIKeyMWXRXPHDQAOUEL-QYAIXFPBSA-N
XLogP5.05
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.68
LogP ≤ 55.05
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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate with MolForge

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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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate (CID 86577854) 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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)c1cccc(OC)c1.
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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is MWXRXPHDQAOUEL-QYAIXFPBSA-N. The full InChI is InChI=1S/C34H37F5N4O7/c1-47-24-6-3-5-21(15-24)29(20-9-11-22(35)12-10-20)30(43-33(46)48-2)31(44)42-28-8-4-7-27(36)26(28)14-13-25-16-40-23(17-49-25)18-50-32(45)41-19-34(37,38)39/h3-12,15,23,25,29-30,40H,13-14,16-19H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t23-,25+,29+,30-/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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 708.68 g/mol, XLogP of 5.05, 13 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-(3-methoxyphenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).