1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C24H18ClF5N4O3 — CID 171068643

About 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 171068643) has the molecular formula C24H18ClF5N4O3 and a molecular weight of 540.88 g/mol. Its IUPAC name is 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 171068643
• Molecular Formula: C24H18ClF5N4O3
• Molecular Weight: 540.88 g/mol
• Exact Mass: 540.10
• IUPAC Name: 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: O=C1Nc2cccc(F)c2C2(CCCN(C(=O)c3cnc(C(Cl)(c4ccc(F)cc4)C(F)(F)F)[nH]3)C2)O1
• InChI: InChI=1S/C24H18ClF5N4O3/c25-23(24(28,29)30,13-5-7-14(26)8-6-13)20-31-11-17(32-20)19(35)34-10-2-9-22(12-34)18-15(27)3-1-4-16(18)33-21(36)37-22/h1,3-8,11H,2,9-10,12H2,(H,31,32)(H,33,36)
• InChIKey: ITABGSSSKAKXTB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The IUPAC name of 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 171068643) is 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

What is the SMILES notation for 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The canonical SMILES for 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2cccc(F)c2C2(CCCN(C(=O)c3cnc(C(Cl)(c4ccc(F)cc4)C(F)(F)F)[nH]3)C2)O1.

What is the InChIKey of 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The InChIKey is ITABGSSSKAKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N4O3/c25-23(24(28,29)30,13-5-7-14(26)8-6-13)20-31-11-17(32-20)19(35)34-10-2-9-22(12-34)18-15(27)3-1-4-16(18)33-21(36)37-22/h1,3-8,11H,2,9-10,12H2,(H,31,32)(H,33,36).

What are the key properties of 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 540.88 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 171068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).