N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide

C19H26F3N3O3S — CID 24800049

IUPACN-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C19H26F3N3O3S/c1-11(26)24-4-5-29(27,28)25-14-2-3-15(25)7-13(6-14)19(23)9-12-8-17(21)18(22)10-16(12)20/h8,10,13-15,19H,2-7,9,23H2,1H3,(H,24,26)/t14-,15-,19?/m1/s1
InChIKeyLJEUYPKVJVFEEU-YCQNMSHMSA-N
MW433.50 g/mol
LogP1.68
Rot. Bonds7

About N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide

N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide (PubChem CID 24800049) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide
PubChem CID24800049
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC NameN-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C19H26F3N3O3S/c1-11(26)24-4-5-29(27,28)25-14-2-3-15(25)7-13(6-14)19(23)9-12-8-17(21)18(22)10-16(12)20/h8,10,13-15,19H,2-7,9,23H2,1H3,(H,24,26)/t14-,15-,19?/m1/s1
InChIKeyLJEUYPKVJVFEEU-YCQNMSHMSA-N
XLogP1.68
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide?
The IUPAC name of N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide (CID 24800049) is N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide?
The canonical SMILES for N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide is CC(=O)NCCS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(C(N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide?
The InChIKey is LJEUYPKVJVFEEU-YCQNMSHMSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c1-11(26)24-4-5-29(27,28)25-14-2-3-15(25)7-13(6-14)19(23)9-12-8-17(21)18(22)10-16(12)20/h8,10,13-15,19H,2-7,9,23H2,1H3,(H,24,26)/t14-,15-,19?/m1/s1.
What are the key properties of N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide?
N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide has a molecular weight of 433.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,5R)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]acetamide is sourced from PubChem (CID 24800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).