4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

C27H28ClF3N4O4 — CID 174227503

About 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 174227503) has the molecular formula C27H28ClF3N4O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
• PubChem CID: 174227503
• Molecular Formula: C27H28ClF3N4O4
• Molecular Weight: 564.99 g/mol
• Exact Mass: 564.18
• IUPAC Name: 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
• SMILES: CC(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/C19H17ClN4O2.C8H11F3O2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);1-5H2,(H,12,13)
• InChIKey: BEPAQLIIKVLDEN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.99
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 174227503) is 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is CC(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 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?

The InChIKey is BEPAQLIIKVLDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2.C8H11F3O2/c1-10(2)11-4-3-5-13(8-11)17-22-18(24-19(26)23-17)14-9-12(16(21)25)6-7-15(14)20;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h3-10H,1-2H3,(H2,21,25)(H,22,23,24,26);1-5H2,(H,12,13).

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

4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 564.99 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174227503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).