3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

C28H30ClF3N4O4 — CID 174227519

About 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 174227519) has the molecular formula C28H30ClF3N4O4 and a molecular weight of 579.02 g/mol. Its IUPAC name is 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
• PubChem CID: 174227519
• Molecular Formula: C28H30ClF3N4O4
• Molecular Weight: 579.02 g/mol
• Exact Mass: 578.19
• IUPAC Name: 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCCC1
• InChI: InChI=1S/C20H19ClN4O2.C8H11F3O2/c1-20(2,3)13-6-4-5-12(9-13)17-23-18(25-19(27)24-17)14-10-11(16(22)26)7-8-15(14)21;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h4-10H,1-3H3,(H2,22,26)(H,23,24,25,27);1-5H2,(H,12,13)
• InChIKey: DSCINGUHISPEMV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.02
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 174227519) is 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is CC(C)(C)c1cccc(-c2nc(-c3cc(C(N)=O)ccc3Cl)[nH]c(=O)n2)c1.O=C(O)C1(C(F)(F)F)CCCCC1.

What is the InChIKey of 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?

The InChIKey is DSCINGUHISPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C8H11F3O2/c1-20(2,3)13-6-4-5-12(9-13)17-23-18(25-19(27)24-17)14-10-11(16(22)26)7-8-15(14)21;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h4-10H,1-3H3,(H2,22,26)(H,23,24,25,27);1-5H2,(H,12,13).

What are the key properties of 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?

3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 579.02 g/mol, XLogP of 6.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174227519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).