N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide

C25H24ClF4N3O4 — CID 140518755

About N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide

N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 140518755) has the molecular formula C25H24ClF4N3O4 and a molecular weight of 541.93 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 140518755
• Molecular Formula: C25H24ClF4N3O4
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2COCC1CC(Nc1ccc(F)cc1)C2
• InChI: InChI=1S/C25H24ClF4N3O4/c1-14(34)31-22-11-21(26)23(37-25(28,29)30)8-15(22)2-7-24(35)33-19-9-18(10-20(33)13-36-12-19)32-17-5-3-16(27)4-6-17/h2-8,11,18-20,32H,9-10,12-13H2,1H3,(H,31,34)/b7-2+
• InChIKey: GJWOPMDOMCPCOT-FARCUNLSSA-N
• XLogP: 5.22
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (CID 140518755) is N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is CC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2COCC1CC(Nc1ccc(F)cc1)C2.

What is the InChIKey of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is GJWOPMDOMCPCOT-FARCUNLSSA-N. The full InChI is InChI=1S/C25H24ClF4N3O4/c1-14(34)31-22-11-21(26)23(37-25(28,29)30)8-15(22)2-7-24(35)33-19-9-18(10-20(33)13-36-12-19)32-17-5-3-16(27)4-6-17/h2-8,11,18-20,32H,9-10,12-13H2,1H3,(H,31,34)/b7-2+.

What are the key properties of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?

N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 541.93 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 140518755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).