4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide

C27H25F3N4O4 — CID 46070396

IUPAC4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H25F3N4O4/c1-17-7-10-23(22(13-17)31-25(35)20-9-8-18(2)24(15-20)34(37)38)33-12-4-11-32(26(33)36)16-19-5-3-6-21(14-19)27(28,29)30/h3,5-10,13-15H,4,11-12,16H2,1-2H3,(H,31,35)
InChIKeyNJSDEBVLUIIETG-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.32
Rot. Bonds6

About 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide

4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 46070396) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide
PubChem CID46070396
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide
SMILESCc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C27H25F3N4O4/c1-17-7-10-23(22(13-17)31-25(35)20-9-8-18(2)24(15-20)34(37)38)33-12-4-11-32(26(33)36)16-19-5-3-6-21(14-19)27(28,29)30/h3,5-10,13-15H,4,11-12,16H2,1-2H3,(H,31,35)
InChIKeyNJSDEBVLUIIETG-UHFFFAOYSA-N
XLogP6.32
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 46070683
N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 46069810
N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
CID 42868918
N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 42868873
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-[(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
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849086
4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070414
4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070214
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
CID 46070655

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide (CID 46070396) is 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide is Cc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is NJSDEBVLUIIETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-17-7-10-23(22(13-17)31-25(35)20-9-8-18(2)24(15-20)34(37)38)33-12-4-11-32(26(33)36)16-19-5-3-6-21(14-19)27(28,29)30/h3,5-10,13-15H,4,11-12,16H2,1-2H3,(H,31,35).
What are the key properties of 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide?
4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 526.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46070396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).