3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one

C55H56Cl2F6N6O4 — CID 158566481

About 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one

3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 158566481) has the molecular formula C55H56Cl2F6N6O4 and a molecular weight of 1049.98 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
• PubChem CID: 158566481
• Molecular Formula: C55H56Cl2F6N6O4
• Molecular Weight: 1049.98 g/mol
• Exact Mass: 1048.36
• IUPAC Name: 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
• SMILES: CC(C)c1cccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)c1.COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1
• InChI: InChI=1S/C28H29ClF3N3O2.C27H27ClF3N3O2/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27;1-16(2)18-6-5-7-19(15-18)23-32-24(34-25(36)33-23)20-14-17(8-10-21(20)28)9-11-22(35)26(27(29,30)31)12-3-4-13-26/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3;5-8,10,14-16H,3-4,9,11-13H2,1-2H3,(H,32,33,34,36)
• InChIKey: HRNSKDOZDPMSGC-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.98
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?

The IUPAC name of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one (CID 158566481) is 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one.

What is the SMILES notation for 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?

The canonical SMILES for 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one is CC(C)c1cccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)c1.COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1.

What is the InChIKey of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?

The InChIKey is HRNSKDOZDPMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2.C27H27ClF3N3O2/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27;1-16(2)18-6-5-7-19(15-18)23-32-24(34-25(36)33-23)20-14-17(8-10-21(20)28)9-11-22(35)26(27(29,30)31)12-3-4-13-26/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3;5-8,10,14-16H,3-4,9,11-13H2,1-2H3,(H,32,33,34,36).

What are the key properties of 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one?

3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 1049.98 g/mol, XLogP of 14.52, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 158566481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).