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

C31H31Cl3FN3O3 — CID 25174533

IUPACN-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
SMILESCN(Cc1ccccc1Cl)C(=O)C(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H31Cl3FN3O3/c1-36(19-21-5-3-4-6-25(21)32)29(39)23(20-7-9-26(33)27(34)17-20)11-14-38-15-12-31(13-16-38)24-18-22(35)8-10-28(24)37(2)30(40)41-31/h3-10,17-18,23H,11-16,19H2,1-2H3
InChIKeyJVIMKKIPIIHIKB-UHFFFAOYSA-N
MW618.96 g/mol
LogP7.50
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide (PubChem CID 25174533) has the molecular formula C31H31Cl3FN3O3 and a molecular weight of 618.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
PubChem CID25174533
Molecular FormulaC31H31Cl3FN3O3
Molecular Weight618.96 g/mol
Exact Mass617.14
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide
SMILESCN(Cc1ccccc1Cl)C(=O)C(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H31Cl3FN3O3/c1-36(19-21-5-3-4-6-25(21)32)29(39)23(20-7-9-26(33)27(34)17-20)11-14-38-15-12-31(13-16-38)24-18-22(35)8-10-28(24)37(2)30(40)41-31/h3-10,17-18,23H,11-16,19H2,1-2H3
InChIKeyJVIMKKIPIIHIKB-UHFFFAOYSA-N
XLogP7.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.96
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763415
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
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-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[(4-pyridin-4-ylphenyl)methyl]butanamide
CID 25175986
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methyl-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 69274682
methyl 2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)butanoate
CID 59763404
N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butanamide
CID 19921721
N-benzyl-3-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)hexanamide
CID 123329775
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
N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
CID 143713979
(2S)-N-[(2R)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-methylbutanamide;hydrochloride
CID 90644617
2-(3,4-dichlorophenyl)-4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 59763445

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide (CID 25174533) is N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide is CN(Cc1ccccc1Cl)C(=O)C(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide?
The InChIKey is JVIMKKIPIIHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3FN3O3/c1-36(19-21-5-3-4-6-25(21)32)29(39)23(20-7-9-26(33)27(34)17-20)11-14-38-15-12-31(13-16-38)24-18-22(35)8-10-28(24)37(2)30(40)41-31/h3-10,17-18,23H,11-16,19H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide?
N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide has a molecular weight of 618.96 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-methylbutanamide is sourced from PubChem (CID 25174533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).