N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide

C34H33Cl3FN5O3 — CID 59763450

About N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide (PubChem CID 59763450) has the molecular formula C34H33Cl3FN5O3 and a molecular weight of 685.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide
• PubChem CID: 59763450
• Molecular Formula: C34H33Cl3FN5O3
• Molecular Weight: 685.03 g/mol
• Exact Mass: 683.16
• IUPAC Name: N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide
• SMILES: CN1C(=O)OC2(CCN(CCC(C(=O)NC(c3ccc(Cl)cc3)c3nccn3C)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C34H33Cl3FN5O3/c1-41-18-14-39-31(41)30(21-3-6-23(35)7-4-21)40-32(44)25(22-5-9-27(36)28(37)19-22)11-15-43-16-12-34(13-17-43)26-20-24(38)8-10-29(26)42(2)33(45)46-34/h3-10,14,18-20,25,30H,11-13,15-17H2,1-2H3,(H,40,44)
• InChIKey: BPZTYWZZILTKOI-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.03
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide?

The IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide (CID 59763450) is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide.

What is the SMILES notation for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide?

The canonical SMILES for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide is CN1C(=O)OC2(CCN(CCC(C(=O)NC(c3ccc(Cl)cc3)c3nccn3C)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.

What is the InChIKey of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide?

The InChIKey is BPZTYWZZILTKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl3FN5O3/c1-41-18-14-39-31(41)30(21-3-6-23(35)7-4-21)40-32(44)25(22-5-9-27(36)28(37)19-22)11-15-43-16-12-34(13-17-43)26-20-24(38)8-10-29(26)42(2)33(45)46-34/h3-10,14,18-20,25,30H,11-13,15-17H2,1-2H3,(H,40,44).

What are the key properties of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide?

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide has a molecular weight of 685.03 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanamide is sourced from PubChem (CID 59763450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).