[4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate

C28H28ClF3N4O3 — CID 175132276

About [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate

[4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 175132276) has the molecular formula C28H28ClF3N4O3 and a molecular weight of 561.00 g/mol. Its IUPAC name is [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate
• PubChem CID: 175132276
• Molecular Formula: C28H28ClF3N4O3
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.18
• IUPAC Name: [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate
• SMILES: CC(C)(C)c1cccc(-c2nc(OC(=O)C3(C(F)(F)F)CCCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1
• InChI: InChI=1S/C28H28ClF3N4O3/c1-26(2,3)18-9-7-8-17(14-18)22-34-23(19-15-16(21(33)37)10-11-20(19)29)36-25(35-22)39-24(38)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13H2,1-3H3,(H2,33,37)
• InChIKey: UQGRCMWKKNUFAS-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate (CID 175132276) is [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate is CC(C)(C)c1cccc(-c2nc(OC(=O)C3(C(F)(F)F)CCCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1.

What is the InChIKey of [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate?

The InChIKey is UQGRCMWKKNUFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O3/c1-26(2,3)18-9-7-8-17(14-18)22-34-23(19-15-16(21(33)37)10-11-20(19)29)36-25(35-22)39-24(38)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13H2,1-3H3,(H2,33,37).

What are the key properties of [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate?

[4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 561.00 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-tert-butylphenyl)-6-(5-carbamoyl-2-chlorophenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 175132276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).