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

C35H33Cl2FN4O3 — CID 25175986

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide (PubChem CID 25175986) has the molecular formula C35H33Cl2FN4O3 and a molecular weight of 647.58 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide
• PubChem CID: 25175986
• Molecular Formula: C35H33Cl2FN4O3
• Molecular Weight: 647.58 g/mol
• Exact Mass: 646.19
• IUPAC Name: 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide
• SMILES: CN(Cc1ccc(-c2ccncc2)cc1)C(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C35H33Cl2FN4O3/c1-41(22-23-2-4-24(5-3-23)25-10-15-39-16-11-25)33(43)28(26-6-8-30(36)31(37)20-26)12-17-42-18-13-35(14-19-42)29-21-27(38)7-9-32(29)40-34(44)45-35/h2-11,15-16,20-21,28H,12-14,17-19,22H2,1H3,(H,40,44)
• InChIKey: KTQGHLCGEREGCJ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.58
LogP ≤ 5	7.88
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-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide (CID 25175986) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide is CN(Cc1ccc(-c2ccncc2)cc1)C(=O)C(CCN1CCC2(CC1)OC(=O)Nc1ccc(F)cc12)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is KTQGHLCGEREGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2FN4O3/c1-41(22-23-2-4-24(5-3-23)25-10-15-39-16-11-25)33(43)28(26-6-8-30(36)31(37)20-26)12-17-42-18-13-35(14-19-42)29-21-27(38)7-9-32(29)40-34(44)45-35/h2-11,15-16,20-21,28H,12-14,17-19,22H2,1H3,(H,40,44).

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

2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide has a molecular weight of 647.58 g/mol, XLogP of 7.88, 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-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide is sourced from PubChem (CID 25175986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).