N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide

C27H25ClN4O2 — CID 136964983

IUPACN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)c4ccccc4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C27H25ClN4O2/c1-27(2,3)20-11-7-10-19(15-20)23-30-24(32-26(34)31-23)21-14-17(12-13-22(21)28)16-29-25(33)18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,29,33)(H,30,31,32,34)
InChIKeyMSVKZDOHMDEQPE-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.38
Rot. Bonds5

About N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide

N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide (PubChem CID 136964983) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide
PubChem CID136964983
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC NameN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)c4ccccc4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C27H25ClN4O2/c1-27(2,3)20-11-7-10-19(15-20)23-30-24(32-26(34)31-23)21-14-17(12-13-22(21)28)16-29-25(33)18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,29,33)(H,30,31,32,34)
InChIKeyMSVKZDOHMDEQPE-UHFFFAOYSA-N
XLogP5.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide?
The IUPAC name of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide (CID 136964983) is N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide.
What is the SMILES notation for N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide?
The canonical SMILES for N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide is CC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)c4ccccc4)ccc3Cl)[nH]c(=O)n2)c1.
What is the InChIKey of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide?
The InChIKey is MSVKZDOHMDEQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-27(2,3)20-11-7-10-19(15-20)23-30-24(32-26(34)31-23)21-14-17(12-13-22(21)28)16-29-25(33)18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,29,33)(H,30,31,32,34).
What are the key properties of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide?
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide has a molecular weight of 472.98 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]benzamide is sourced from PubChem (CID 136964983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).