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

C32H33ClF5N5O6 — CID 90287479

IUPACmethyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-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(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C32H33ClF5N5O6/c1-47-31(46)43-28(27(18-5-7-20(33)8-6-18)19-3-2-4-21(34)11-19)29(44)42-26-14-39-13-25(35)24(26)10-9-23-12-40-22(15-48-23)16-49-30(45)41-17-32(36,37)38/h2-8,11,13-14,22-23,27-28,40H,9-10,12,15-17H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t22-,23+,27?,28-/m0/s1
InChIKeyBPTDDWBOAWCMKU-BRNXKVQPSA-N
MW714.09 g/mol
LogP5.09
Rot. Bonds12

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

methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 90287479) has the molecular formula C32H33ClF5N5O6 and a molecular weight of 714.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
PubChem CID90287479
Molecular FormulaC32H33ClF5N5O6
Molecular Weight714.09 g/mol
Exact Mass713.20
IUPAC Namemethyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-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(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C32H33ClF5N5O6/c1-47-31(46)43-28(27(18-5-7-20(33)8-6-18)19-3-2-4-21(34)11-19)29(44)42-26-14-39-13-25(35)24(26)10-9-23-12-40-22(15-48-23)16-49-30(45)41-17-32(36,37)38/h2-8,11,13-14,22-23,27-28,40H,9-10,12,15-17H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t22-,23+,27?,28-/m0/s1
InChIKeyBPTDDWBOAWCMKU-BRNXKVQPSA-N
XLogP5.09
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.09
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate (CID 90287479) is methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-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(c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
The InChIKey is BPTDDWBOAWCMKU-BRNXKVQPSA-N. The full InChI is InChI=1S/C32H33ClF5N5O6/c1-47-31(46)43-28(27(18-5-7-20(33)8-6-18)19-3-2-4-21(34)11-19)29(44)42-26-14-39-13-25(35)24(26)10-9-23-12-40-22(15-48-23)16-49-30(45)41-17-32(36,37)38/h2-8,11,13-14,22-23,27-28,40H,9-10,12,15-17H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t22-,23+,27?,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 714.09 g/mol, XLogP of 5.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90287479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).