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

C26H24ClF3N4O3 — CID 175134083

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

[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate (PubChem CID 175134083) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate
• PubChem CID: 175134083
• Molecular Formula: C26H24ClF3N4O3
• Molecular Weight: 532.95 g/mol
• Exact Mass: 532.15
• IUPAC Name: [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate
• SMILES: CC(C)c1cccc(-c2nc(OC(=O)C3(C(F)(F)F)CCCC3)nc(-c3cc(C(N)=O)ccc3Cl)n2)c1
• InChI: InChI=1S/C26H24ClF3N4O3/c1-14(2)15-6-5-7-17(12-15)21-32-22(18-13-16(20(31)35)8-9-19(18)27)34-24(33-21)37-23(36)25(26(28,29)30)10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H2,31,35)
• InChIKey: UKDXYFUFGVOZDO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.95
LogP ≤ 5	6.11
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)cyclopentane-1-carboxylate?

The IUPAC name of [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate (CID 175134083) is [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-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)cyclopentane-1-carboxylate?

The canonical SMILES for [4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate is CC(C)c1cccc(-c2nc(OC(=O)C3(C(F)(F)F)CCCC3)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)cyclopentane-1-carboxylate?

The InChIKey is UKDXYFUFGVOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c1-14(2)15-6-5-7-17(12-15)21-32-22(18-13-16(20(31)35)8-9-19(18)27)34-24(33-21)37-23(36)25(26(28,29)30)10-3-4-11-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H2,31,35).

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

[4-(5-carbamoyl-2-chlorophenyl)-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl] 1-(trifluoromethyl)cyclopentane-1-carboxylate has a molecular weight of 532.95 g/mol, XLogP of 6.11, 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)cyclopentane-1-carboxylate is sourced from PubChem (CID 175134083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).