2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone

C66H92F9N9O11S3 — CID 161478677

IUPAC2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
SMILESCC(C)(C(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)N1CCCCC1.COCCN(C)S(=O)(=O)CC(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H34F3N3O3S.C21H28F3N3O4S.C21H30F3N3O4S/c1-24(2,34(32,33)29-8-4-3-5-9-29)23(31)30-17-6-7-18(30)11-16(10-17)22(28)13-15-12-20(26)21(27)14-19(15)25;22-17-11-19(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;1-26(5-6-31-2)32(29,30)12-21(28)27-15-3-4-16(27)8-14(7-15)20(25)10-13-9-18(23)19(24)11-17(13)22/h12,14,16-18,22H,3-11,13,28H2,1-2H3;9,11,14-16,20H,1-8,10,12,25H2;9,11,14-16,20H,3-8,10,12,25H2,1-2H3/t16?,17?,18?,22-;2*14?,15?,16?,20-/m111/s1
InChIKeyWEBFFTDJAACYSM-FVWPECKXSA-N
MW1454.70 g/mol
LogP6.39
Rot. Bonds21

About 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone

2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 161478677) has the molecular formula C66H92F9N9O11S3 and a molecular weight of 1454.70 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]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 Name2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
PubChem CID161478677
Molecular FormulaC66H92F9N9O11S3
Molecular Weight1454.70 g/mol
Exact Mass1453.59
IUPAC Name2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
SMILESCC(C)(C(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)N1CCCCC1.COCCN(C)S(=O)(=O)CC(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H34F3N3O3S.C21H28F3N3O4S.C21H30F3N3O4S/c1-24(2,34(32,33)29-8-4-3-5-9-29)23(31)30-17-6-7-18(30)11-16(10-17)22(28)13-15-12-20(26)21(27)14-19(15)25;22-17-11-19(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;1-26(5-6-31-2)32(29,30)12-21(28)27-15-3-4-16(27)8-14(7-15)20(25)10-13-9-18(23)19(24)11-17(13)22/h12,14,16-18,22H,3-11,13,28H2,1-2H3;9,11,14-16,20H,1-8,10,12,25H2;9,11,14-16,20H,3-8,10,12,25H2,1-2H3/t16?,17?,18?,22-;2*14?,15?,16?,20-/m111/s1
InChIKeyWEBFFTDJAACYSM-FVWPECKXSA-N
XLogP6.39
TPSA269.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.70
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone (CID 161478677) is 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone is CC(C)(C(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)N1CCCCC1.COCCN(C)S(=O)(=O)CC(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 WEBFFTDJAACYSM-FVWPECKXSA-N. The full InChI is InChI=1S/C24H34F3N3O3S.C21H28F3N3O4S.C21H30F3N3O4S/c1-24(2,34(32,33)29-8-4-3-5-9-29)23(31)30-17-6-7-18(30)11-16(10-17)22(28)13-15-12-20(26)21(27)14-19(15)25;22-17-11-19(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;1-26(5-6-31-2)32(29,30)12-21(28)27-15-3-4-16(27)8-14(7-15)20(25)10-13-9-18(23)19(24)11-17(13)22/h12,14,16-18,22H,3-11,13,28H2,1-2H3;9,11,14-16,20H,1-8,10,12,25H2;9,11,14-16,20H,3-8,10,12,25H2,1-2H3/t16?,17?,18?,22-;2*14?,15?,16?,20-/m111/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]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?
2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 1454.70 g/mol, XLogP of 6.39, 21 rotatable bonds, 3 hydrogen bond donors, and 14 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]-N-(2-methoxyethyl)-N-methyl-2-oxoethanesulfonamide;1-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-piperidin-1-ylsulfonylpropan-1-one;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 161478677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).