N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide

C28H28F3N3O2 — CID 46070683

IUPACN-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(N2CCCN(Cc3ccc(C)c(C)c3)C2=O)c(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H28F3N3O2/c1-18-8-11-25(24(14-18)32-26(35)22-6-4-7-23(16-22)28(29,30)31)34-13-5-12-33(27(34)36)17-21-10-9-19(2)20(3)15-21/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,32,35)
InChIKeySWKDZGBMHYCWGC-UHFFFAOYSA-N
MW495.55 g/mol
LogP6.72
Rot. Bonds5

About N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46070683) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID46070683
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC NameN-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(N2CCCN(Cc3ccc(C)c(C)c3)C2=O)c(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H28F3N3O2/c1-18-8-11-25(24(14-18)32-26(35)22-6-4-7-23(16-22)28(29,30)31)34-13-5-12-33(27(34)36)17-21-10-9-19(2)20(3)15-21/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,32,35)
InChIKeySWKDZGBMHYCWGC-UHFFFAOYSA-N
XLogP6.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 42868873
4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide
CID 46070396
N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
CID 42868918
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070442
3,4-dichloro-N-[5-methyl-2-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070237
(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 92999639
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
CID 46070655
4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070414
N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 42868943
N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide
CID 46070529
4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070214

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide (CID 46070683) is N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(N2CCCN(Cc3ccc(C)c(C)c3)C2=O)c(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SWKDZGBMHYCWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-18-8-11-25(24(14-18)32-26(35)22-6-4-7-23(16-22)28(29,30)31)34-13-5-12-33(27(34)36)17-21-10-9-19(2)20(3)15-21/h4,6-11,14-16H,5,12-13,17H2,1-3H3,(H,32,35).
What are the key properties of N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 495.55 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46070683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).