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

C21H28F3N3O4S — CID 24801097

IUPAC1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H28F3N3O4S/c22-17-11-19(24)18(23)9-13(17)10-20(25)14-7-15-1-2-16(8-14)27(15)21(28)12-32(29,30)26-3-5-31-6-4-26/h9,11,14-16,20H,1-8,10,12,25H2/t14?,15?,16?,20-/m1/s1
InChIKeyPFYBOQNXSJHUST-KOXXJLNZSA-N
MW475.53 g/mol
LogP1.41
Rot. Bonds6

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

1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone (PubChem CID 24801097) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone.

Molecular Properties

Compound Name1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
PubChem CID24801097
Molecular FormulaC21H28F3N3O4S
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H28F3N3O4S/c22-17-11-19(24)18(23)9-13(17)10-20(25)14-7-15-1-2-16(8-14)27(15)21(28)12-32(29,30)26-3-5-31-6-4-26/h9,11,14-16,20H,1-8,10,12,25H2/t14?,15?,16?,20-/m1/s1
InChIKeyPFYBOQNXSJHUST-KOXXJLNZSA-N
XLogP1.41
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?
The IUPAC name of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone (CID 24801097) is 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone.
What is the SMILES notation for 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?
The canonical SMILES for 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?
The InChIKey is PFYBOQNXSJHUST-KOXXJLNZSA-N. The full InChI is InChI=1S/C21H28F3N3O4S/c22-17-11-19(24)18(23)9-13(17)10-20(25)14-7-15-1-2-16(8-14)27(15)21(28)12-32(29,30)26-3-5-31-6-4-26/h9,11,14-16,20H,1-8,10,12,25H2/t14?,15?,16?,20-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?
1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone has a molecular weight of 475.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone is sourced from PubChem (CID 24801097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).