prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H29F3N4O4 — CID 76595836

About prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 76595836) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 76595836
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=CCOC(=O)N1C2CCC1CC(NC(=O)CNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C27H29F3N4O4/c1-2-12-38-26(37)34-20-10-11-21(34)15-19(14-20)33-24(35)16-31-25(36)22-8-3-4-9-23(22)32-18-7-5-6-17(13-18)27(28,29)30/h2-9,13,19-21,32H,1,10-12,14-16H2,(H,31,36)(H,33,35)
• InChIKey: GZTPLTYBCHOIFI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 76595836) is prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCOC(=O)N1C2CCC1CC(NC(=O)CNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C2.

What is the InChIKey of prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GZTPLTYBCHOIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-2-12-38-26(37)34-20-10-11-21(34)15-19(14-20)33-24(35)16-31-25(36)22-8-3-4-9-23(22)32-18-7-5-6-17(13-18)27(28,29)30/h2-9,13,19-21,32H,1,10-12,14-16H2,(H,31,36)(H,33,35).

What are the key properties of prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 76595836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).