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

C31H29Cl2F4N3O4 — CID 154325556

IUPAC2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(OC(F)(F)F)c1)(c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C31H29Cl2F4N3O4/c1-3-30(20-7-9-24(32)25(33)16-20,27(41)38-18-19-5-4-6-22(15-19)43-31(35,36)37)40-13-11-29(12-14-40)23-17-21(34)8-10-26(23)39(2)28(42)44-29/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,38,41)
InChIKeyYESZWTJYQXFZBI-UHFFFAOYSA-N
MW654.49 g/mol
LogP7.53
Rot. Bonds7

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

2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 154325556) has the molecular formula C31H29Cl2F4N3O4 and a molecular weight of 654.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
PubChem CID154325556
Molecular FormulaC31H29Cl2F4N3O4
Molecular Weight654.49 g/mol
Exact Mass653.15
IUPAC Name2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(OC(F)(F)F)c1)(c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C31H29Cl2F4N3O4/c1-3-30(20-7-9-24(32)25(33)16-20,27(41)38-18-19-5-4-6-22(15-19)43-31(35,36)37)40-13-11-29(12-14-40)23-17-21(34)8-10-26(23)39(2)28(42)44-29/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,38,41)
InChIKeyYESZWTJYQXFZBI-UHFFFAOYSA-N
XLogP7.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.49
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 66844165
2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
CID 172712392
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
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
2-(3,4-dichlorophenyl)-2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]propanamide
CID 52807125
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569
2-(1-methylpyrrol-3-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 29182663
1-(2,6-diethylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3818160
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 118884373

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(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)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide (CID 154325556) is 2-(3,4-dichlorophenyl)-2-(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)-2-(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)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide is CCC(C(=O)NCc1cccc(OC(F)(F)F)c1)(c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide?
The InChIKey is YESZWTJYQXFZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F4N3O4/c1-3-30(20-7-9-24(32)25(33)16-20,27(41)38-18-19-5-4-6-22(15-19)43-31(35,36)37)40-13-11-29(12-14-40)23-17-21(34)8-10-26(23)39(2)28(42)44-29/h4-10,15-17H,3,11-14,18H2,1-2H3,(H,38,41).
What are the key properties of 2-(3,4-dichlorophenyl)-2-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide?
2-(3,4-dichlorophenyl)-2-(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 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(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 154325556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).