6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

C23H18ClF6N3O3 — CID 146739130

About 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 146739130) has the molecular formula C23H18ClF6N3O3 and a molecular weight of 533.86 g/mol. Its IUPAC name is 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
• PubChem CID: 146739130
• Molecular Formula: C23H18ClF6N3O3
• Molecular Weight: 533.86 g/mol
• Exact Mass: 533.09
• IUPAC Name: 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
• SMILES: CO[C@](C)(C(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1)C(F)(F)F
• InChI: InChI=1S/C23H18ClF6N3O3/c1-21(36-2,23(28,29)30)17(34)10-4-12-3-9-16(24)15(11-12)19-31-18(32-20(35)33-19)13-5-7-14(8-6-13)22(25,26)27/h3,5-9,11H,4,10H2,1-2H3,(H,31,32,33,35)/t21-/m1/s1
• InChIKey: RJZSXFHMVJQHSE-OAQYLSRUSA-N
• XLogP: 5.64
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.86
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

The IUPAC name of 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 146739130) is 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

What is the SMILES notation for 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

The canonical SMILES for 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CO[C@](C)(C(=O)CCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1)C(F)(F)F.

What is the InChIKey of 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

The InChIKey is RJZSXFHMVJQHSE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18ClF6N3O3/c1-21(36-2,23(28,29)30)17(34)10-4-12-3-9-16(24)15(11-12)19-31-18(32-20(35)33-19)13-5-7-14(8-6-13)22(25,26)27/h3,5-9,11H,4,10H2,1-2H3,(H,31,32,33,35)/t21-/m1/s1.

What are the key properties of 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?

6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 533.86 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 146739130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).