2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid

C21H26F3N3O7S — CID 69061411

IUPAC2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid
SMILESNC(=O)CS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22F3N3O3S.C4H4O4/c18-13-7-15(20)14(19)5-9(13)6-16(21)10-3-11-1-2-12(4-10)23(11)27(25,26)8-17(22)24;5-3(6)1-2-4(7)8/h5,7,10-12,16H,1-4,6,8,21H2,(H2,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t10?,11?,12?,16-;/m1./s1
InChIKeyVZXKFSUTEUUMRY-KPPLWLOBSA-N
MW521.51 g/mol
LogP0.74
Rot. Bonds8

About 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid

2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid (PubChem CID 69061411) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid
PubChem CID69061411
Molecular FormulaC21H26F3N3O7S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Name2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid
SMILESNC(=O)CS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22F3N3O3S.C4H4O4/c18-13-7-15(20)14(19)5-9(13)6-16(21)10-3-11-1-2-12(4-10)23(11)27(25,26)8-17(22)24;5-3(6)1-2-4(7)8/h5,7,10-12,16H,1-4,6,8,21H2,(H2,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t10?,11?,12?,16-;/m1./s1
InChIKeyVZXKFSUTEUUMRY-KPPLWLOBSA-N
XLogP0.74
TPSA181.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid (CID 69061411) is 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid is NC(=O)CS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid?
The InChIKey is VZXKFSUTEUUMRY-KPPLWLOBSA-N. The full InChI is InChI=1S/C17H22F3N3O3S.C4H4O4/c18-13-7-15(20)14(19)5-9(13)6-16(21)10-3-11-1-2-12(4-10)23(11)27(25,26)8-17(22)24;5-3(6)1-2-4(7)8/h5,7,10-12,16H,1-4,6,8,21H2,(H2,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t10?,11?,12?,16-;/m1./s1.
What are the key properties of 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid?
2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid has a molecular weight of 521.51 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]acetamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 69061411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).