[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea

C24H23ClF4N4O3 — CID 58946956

About [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea

[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea (PubChem CID 58946956) has the molecular formula C24H23ClF4N4O3 and a molecular weight of 526.92 g/mol. Its IUPAC name is [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 58946956
• Molecular Formula: C24H23ClF4N4O3
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.14
• IUPAC Name: [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea
• SMILES: NC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(F)cc1)C2
• InChI: InChI=1S/C24H23ClF4N4O3/c25-19-12-20(32-23(30)35)13(9-21(19)36-24(27,28)29)1-8-22(34)33-17-6-7-18(33)11-16(10-17)31-15-4-2-14(26)3-5-15/h1-5,8-9,12,16-18,31H,6-7,10-11H2,(H3,30,32,35)/b8-1+/t16?,17-,18+
• InChIKey: WHKAXAWBHXXKKA-PVXGUQPISA-N
• XLogP: 5.52
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea (CID 58946956) is [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea is NC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(F)cc1)C2.

What is the InChIKey of [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?

The InChIKey is WHKAXAWBHXXKKA-PVXGUQPISA-N. The full InChI is InChI=1S/C24H23ClF4N4O3/c25-19-12-20(32-23(30)35)13(9-21(19)36-24(27,28)29)1-8-22(34)33-17-6-7-18(33)11-16(10-17)31-15-4-2-14(26)3-5-15/h1-5,8-9,12,16-18,31H,6-7,10-11H2,(H3,30,32,35)/b8-1+/t16?,17-,18+.

What are the key properties of [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?

[5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 526.92 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(E)-3-[(1S,5R)-3-(4-fluoroanilino)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 58946956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).