[4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate

C27H25ClF6N4O4 — CID 118380421

About [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate

[4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 118380421) has the molecular formula C27H25ClF6N4O4 and a molecular weight of 618.96 g/mol. Its IUPAC name is [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
• PubChem CID: 118380421
• Molecular Formula: C27H25ClF6N4O4
• Molecular Weight: 618.96 g/mol
• Exact Mass: 618.15
• IUPAC Name: [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
• SMILES: COc1nc(-c2ccc(OC(=O)C(C)(C)C(F)(F)F)cc2)nc(-c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1
• InChI: InChI=1S/C27H25ClF6N4O4/c1-24(2,26(29,30)31)21(39)35-13-14-6-11-18(28)17(12-14)20-36-19(37-23(38-20)41-5)15-7-9-16(10-8-15)42-22(40)25(3,4)27(32,33)34/h6-12H,13H2,1-5H3,(H,35,39)
• InChIKey: DEBQEEYUPGZUJG-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.96
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?

The IUPAC name of [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 118380421) is [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate.

What is the SMILES notation for [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?

The canonical SMILES for [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate is COc1nc(-c2ccc(OC(=O)C(C)(C)C(F)(F)F)cc2)nc(-c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2Cl)n1.

What is the InChIKey of [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?

The InChIKey is DEBQEEYUPGZUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N4O4/c1-24(2,26(29,30)31)21(39)35-13-14-6-11-18(28)17(12-14)20-36-19(37-23(38-20)41-5)15-7-9-16(10-8-15)42-22(40)25(3,4)27(32,33)34/h6-12H,13H2,1-5H3,(H,35,39).

What are the key properties of [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?

[4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 618.96 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-chloro-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl] 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 118380421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).