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

C27H26ClF3N4O3 — CID 175134141

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

[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 175134141) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate
• PubChem CID: 175134141
• Molecular Formula: C27H26ClF3N4O3
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.16
• IUPAC Name: [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate
• SMILES: CC(C)c1cccc(-c2nc(OC(=O)C3(C(F)(F)F)CCCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1
• InChI: InChI=1S/C27H26ClF3N4O3/c1-15(2)16-7-6-8-18(13-16)22-33-23(19-14-17(21(32)36)9-10-20(19)28)35-25(34-22)38-24(37)26(27(29,30)31)11-4-3-5-12-26/h6-10,13-15H,3-5,11-12H2,1-2H3,(H2,32,36)
• InChIKey: QPDZADVYQBFCJM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate (CID 175134141) is [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate.

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

The canonical SMILES for [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate is CC(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-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate?

The InChIKey is QPDZADVYQBFCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-15(2)16-7-6-8-18(13-16)22-33-23(19-14-17(21(32)36)9-10-20(19)28)35-25(34-22)38-24(37)26(27(29,30)31)11-4-3-5-12-26/h6-10,13-15H,3-5,11-12H2,1-2H3,(H2,32,36).

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

[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 546.98 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 175134141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).