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

C30H28F5N3O3 — CID 59763424

IUPAC4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C1Nc2ccc(F)cc2C2(CCN(CCC(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C30H28F5N3O3/c31-22-6-4-20(5-7-22)24(27(39)36-18-19-2-1-3-21(16-19)30(33,34)35)10-13-38-14-11-29(12-15-38)25-17-23(32)8-9-26(25)37-28(40)41-29/h1-9,16-17,24H,10-15,18H2,(H,36,39)(H,37,40)
InChIKeyJGMOHSFUWWGXRI-UHFFFAOYSA-N
MW573.56 g/mol
LogP6.33
Rot. Bonds7

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

4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 59763424) has the molecular formula C30H28F5N3O3 and a molecular weight of 573.56 g/mol. Its IUPAC name is 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID59763424
Molecular FormulaC30H28F5N3O3
Molecular Weight573.56 g/mol
Exact Mass573.21
IUPAC Name4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C1Nc2ccc(F)cc2C2(CCN(CCC(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C30H28F5N3O3/c31-22-6-4-20(5-7-22)24(27(39)36-18-19-2-1-3-21(16-19)30(33,34)35)10-13-38-14-11-29(12-15-38)25-17-23(32)8-9-26(25)37-28(40)41-29/h1-9,16-17,24H,10-15,18H2,(H,36,39)(H,37,40)
InChIKeyJGMOHSFUWWGXRI-UHFFFAOYSA-N
XLogP6.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]butanamide
CID 59763387
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 25175524
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 25175362
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)butanamide
CID 59763412
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 90786562
N-benzyl-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)heptanamide
CID 91317392
methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
CID 59763404
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181152
N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
CID 91503840
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide
CID 11844083
2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763415

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 59763424) is 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is O=C1Nc2ccc(F)cc2C2(CCN(CCC(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is JGMOHSFUWWGXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N3O3/c31-22-6-4-20(5-7-22)24(27(39)36-18-19-2-1-3-21(16-19)30(33,34)35)10-13-38-14-11-29(12-15-38)25-17-23(32)8-9-26(25)37-28(40)41-29/h1-9,16-17,24H,10-15,18H2,(H,36,39)(H,37,40).
What are the key properties of 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 573.56 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 59763424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).