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

C31H29Cl2F4N3O4 — CID 25176469

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 25176469) has the molecular formula C31H29Cl2F4N3O4 and a molecular weight of 654.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
• PubChem CID: 25176469
• Molecular Formula: C31H29Cl2F4N3O4
• Molecular Weight: 654.49 g/mol
• Exact Mass: 653.15
• IUPAC Name: 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
• SMILES: CN1C(=O)OC2(CCN(CCC(C(=O)NCc3cccc(OC(F)(F)F)c3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C31H29Cl2F4N3O4/c1-39-27-8-6-21(34)17-24(27)30(44-29(39)42)10-13-40(14-11-30)12-9-23(20-5-7-25(32)26(33)16-20)28(41)38-18-19-3-2-4-22(15-19)43-31(35,36)37/h2-8,15-17,23H,9-14,18H2,1H3,(H,38,41)
• InChIKey: KRHIPENUODTJFD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.49
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide (CID 25176469) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide is CN1C(=O)OC2(CCN(CCC(C(=O)NCc3cccc(OC(F)(F)F)c3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.

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

The InChIKey is KRHIPENUODTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F4N3O4/c1-39-27-8-6-21(34)17-24(27)30(44-29(39)42)10-13-40(14-11-30)12-9-23(20-5-7-25(32)26(33)16-20)28(41)38-18-19-3-2-4-22(15-19)43-31(35,36)37/h2-8,15-17,23H,9-14,18H2,1H3,(H,38,41).

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide has a molecular weight of 654.49 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 25176469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).