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

C23H32F3N3O3S — CID 66939626

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

N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide (PubChem CID 66939626) has the molecular formula C23H32F3N3O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
• PubChem CID: 66939626
• Molecular Formula: C23H32F3N3O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.21
• IUPAC Name: N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
• SMILES: CC(=O)NCC(=O)N1C2CCC1CC([C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C)C2
• InChI: InChI=1S/C23H32F3N3O3S/c1-13(30)27-12-22(31)29-16-5-6-17(29)8-15(7-16)21(28-33(32)23(2,3)4)10-14-9-19(25)20(26)11-18(14)24/h9,11,15-17,21,28H,5-8,10,12H2,1-4H3,(H,27,30)/t15?,16?,17?,21-,33+/m1/s1
• InChIKey: ISADJSPFEOVKHK-TUELQHCGSA-N
• XLogP: 2.97
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?

The IUPAC name of N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide (CID 66939626) is N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?

The canonical SMILES for N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1C2CCC1CC([C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C)C2.

What is the InChIKey of N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?

The InChIKey is ISADJSPFEOVKHK-TUELQHCGSA-N. The full InChI is InChI=1S/C23H32F3N3O3S/c1-13(30)27-12-22(31)29-16-5-6-17(29)8-15(7-16)21(28-33(32)23(2,3)4)10-14-9-19(25)20(26)11-18(14)24/h9,11,15-17,21,28H,5-8,10,12H2,1-4H3,(H,27,30)/t15?,16?,17?,21-,33+/m1/s1.

What are the key properties of N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide?

N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 66939626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).