1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone

C63H90F9N9O12S3 — CID 158732809

About 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone

1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone (PubChem CID 158732809) has the molecular formula C63H90F9N9O12S3 and a molecular weight of 1432.65 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone
• PubChem CID: 158732809
• Molecular Formula: C63H90F9N9O12S3
• Molecular Weight: 1432.65 g/mol
• Exact Mass: 1431.57
• IUPAC Name: 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone
• SMILES: COCCN(C)S(=O)(=O)C(C)(C)C(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.COCCN(C)S(=O)(=O)CC(=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)C1CCN(C(=O)CS(=O)(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C23H34F3N3O4S.C21H30F3N3O4S.C19H26F3N3O4S/c1-23(2,34(31,32)28(3)7-8-33-4)22(30)29-16-5-6-17(29)10-15(9-16)21(27)12-14-11-19(25)20(26)13-18(14)24;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;20-15-11-17(22)16(21)9-14(15)10-18(23)13-1-3-24(4-2-13)19(26)12-30(27,28)25-5-7-29-8-6-25/h11,13,15-17,21H,5-10,12,27H2,1-4H3;9,11,14-16,20H,3-8,10,12,25H2,1-2H3;9,11,13,18H,1-8,10,12,23H2/t15?,16-,17+,21-;14?,15-,16+,20-;18-/m111/s1
• InChIKey: ILHPWHUZOVHFPK-NWTNOFKJSA-N
• XLogP: 4.96
• TPSA: 278.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone?

The IUPAC name of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone (CID 158732809) is 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone.

What is the SMILES notation for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone?

The canonical SMILES for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone is COCCN(C)S(=O)(=O)C(C)(C)C(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.COCCN(C)S(=O)(=O)CC(=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)C1CCN(C(=O)CS(=O)(=O)N2CCOCC2)CC1.

What is the InChIKey of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone?

The InChIKey is ILHPWHUZOVHFPK-NWTNOFKJSA-N. The full InChI is InChI=1S/C23H34F3N3O4S.C21H30F3N3O4S.C19H26F3N3O4S/c1-23(2,34(31,32)28(3)7-8-33-4)22(30)29-16-5-6-17(29)10-15(9-16)21(27)12-14-11-19(25)20(26)13-18(14)24;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;20-15-11-17(22)16(21)9-14(15)10-18(23)13-1-3-24(4-2-13)19(26)12-30(27,28)25-5-7-29-8-6-25/h11,13,15-17,21H,5-10,12,27H2,1-4H3;9,11,14-16,20H,3-8,10,12,25H2,1-2H3;9,11,13,18H,1-8,10,12,23H2/t15?,16-,17+,21-;14?,15-,16+,20-;18-/m111/s1.

What are the key properties of 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone?

1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone has a molecular weight of 1432.65 g/mol, XLogP of 4.96, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methoxyethyl)-N,2-dimethyl-1-oxopropane-2-sulfonamide;2-[(1R,5S)-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-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-2-morpholin-4-ylsulfonylethanone is sourced from PubChem (CID 158732809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).