N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide

C22H29F3N4O3 — CID 143553671

About N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide

N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide (PubChem CID 143553671) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide
• PubChem CID: 143553671
• Molecular Formula: C22H29F3N4O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.22
• IUPAC Name: N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide
• SMILES: NC(Cc1cc(F)c(F)cc1F)C1CC2CC[C@@H](C1)N2C(=O)CNC(=O)N1CCOCC1
• InChI: InChI=1S/C22H29F3N4O3/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-1-2-16(8-14)29(15)21(30)12-27-22(31)28-3-5-32-6-4-28/h9,11,14-16,20H,1-8,10,12,26H2,(H,27,31)/t14?,15-,16?,20?/m0/s1
• InChIKey: QPDBRZRZJZNHHL-JUUBYPOISA-N
• XLogP: 1.79
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide (CID 143553671) is N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide is NC(Cc1cc(F)c(F)cc1F)C1CC2CC[C@@H](C1)N2C(=O)CNC(=O)N1CCOCC1.

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

The InChIKey is QPDBRZRZJZNHHL-JUUBYPOISA-N. The full InChI is InChI=1S/C22H29F3N4O3/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-1-2-16(8-14)29(15)21(30)12-27-22(31)28-3-5-32-6-4-28/h9,11,14-16,20H,1-8,10,12,26H2,(H,27,31)/t14?,15-,16?,20?/m0/s1.

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

N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide is sourced from PubChem (CID 143553671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).