N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate

C64H90F9N11O11S3 — CID 159796436

IUPACN-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate
SMILESCCOC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)N1CCCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)N1CCOCC1
InChIInChI=1S/C22H31F3N4O4S.C22H31F3N4O3S.C20H28F3N3O4S/c23-18-13-20(25)19(24)11-14(18)12-21(26)15-9-16-1-2-17(10-15)29(16)34(31,32)8-3-27-22(30)28-4-6-33-7-5-28;23-18-13-20(25)19(24)11-14(18)12-21(26)15-9-16-3-4-17(10-15)29(16)33(31,32)8-5-27-22(30)28-6-1-2-7-28;1-2-30-20(27)25-5-6-31(28,29)26-14-3-4-15(26)8-13(7-14)19(24)10-12-9-17(22)18(23)11-16(12)21/h11,13,15-17,21H,1-10,12,26H2,(H,27,30);11,13,15-17,21H,1-10,12,26H2,(H,27,30);9,11,13-15,19H,2-8,10,24H2,1H3,(H,25,27)/t2*15?,16-,17+,21-;13?,14-,15+,19-/m111/s1
InChIKeyNJFQLEXOZRUYPB-XVFTVSDBSA-N
MW1456.67 g/mol
LogP6.23
Rot. Bonds22

About N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate

N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate (PubChem CID 159796436) has the molecular formula C64H90F9N11O11S3 and a molecular weight of 1456.67 g/mol. Its IUPAC name is N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate.

Molecular Properties

Compound NameN-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate
PubChem CID159796436
Molecular FormulaC64H90F9N11O11S3
Molecular Weight1456.67 g/mol
Exact Mass1455.58
IUPAC NameN-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate
SMILESCCOC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)N1CCCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)N1CCOCC1
InChIInChI=1S/C22H31F3N4O4S.C22H31F3N4O3S.C20H28F3N3O4S/c23-18-13-20(25)19(24)11-14(18)12-21(26)15-9-16-1-2-17(10-15)29(16)34(31,32)8-3-27-22(30)28-4-6-33-7-5-28;23-18-13-20(25)19(24)11-14(18)12-21(26)15-9-16-3-4-17(10-15)29(16)33(31,32)8-5-27-22(30)28-6-1-2-7-28;1-2-30-20(27)25-5-6-31(28,29)26-14-3-4-15(26)8-13(7-14)19(24)10-12-9-17(22)18(23)11-16(12)21/h11,13,15-17,21H,1-10,12,26H2,(H,27,30);11,13,15-17,21H,1-10,12,26H2,(H,27,30);9,11,13-15,19H,2-8,10,24H2,1H3,(H,25,27)/t2*15?,16-,17+,21-;13?,14-,15+,19-/m111/s1
InChIKeyNJFQLEXOZRUYPB-XVFTVSDBSA-N
XLogP6.23
TPSA302.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001456.67
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate?
The IUPAC name of N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate (CID 159796436) is N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate.
What is the SMILES notation for N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate?
The canonical SMILES for N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate is CCOC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)N1CCCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCNC(=O)N1CCOCC1.
What is the InChIKey of N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate?
The InChIKey is NJFQLEXOZRUYPB-XVFTVSDBSA-N. The full InChI is InChI=1S/C22H31F3N4O4S.C22H31F3N4O3S.C20H28F3N3O4S/c23-18-13-20(25)19(24)11-14(18)12-21(26)15-9-16-1-2-17(10-15)29(16)34(31,32)8-3-27-22(30)28-4-6-33-7-5-28;23-18-13-20(25)19(24)11-14(18)12-21(26)15-9-16-3-4-17(10-15)29(16)33(31,32)8-5-27-22(30)28-6-1-2-7-28;1-2-30-20(27)25-5-6-31(28,29)26-14-3-4-15(26)8-13(7-14)19(24)10-12-9-17(22)18(23)11-16(12)21/h11,13,15-17,21H,1-10,12,26H2,(H,27,30);11,13,15-17,21H,1-10,12,26H2,(H,27,30);9,11,13-15,19H,2-8,10,24H2,1H3,(H,25,27)/t2*15?,16-,17+,21-;13?,14-,15+,19-/m111/s1.
What are the key properties of N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate?
N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate has a molecular weight of 1456.67 g/mol, XLogP of 6.23, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]morpholine-4-carboxamide;N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]pyrrolidine-1-carboxamide;ethyl N-[2-[[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]carbamate is sourced from PubChem (CID 159796436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).