2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide

C27H19ClF6N4O5 — CID 86599735

About 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 86599735) has the molecular formula C27H19ClF6N4O5 and a molecular weight of 628.91 g/mol. Its IUPAC name is 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 86599735
• Molecular Formula: C27H19ClF6N4O5
• Molecular Weight: 628.91 g/mol
• Exact Mass: 628.09
• IUPAC Name: 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CN(C)C(=O)C(=O)N1CN(C(=O)c2c(F)cccc2F)C(=O)N(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)C1
• InChI: InChI=1S/C27H19ClF6N4O5/c1-35(2)24(40)25(41)36-12-37(26(42)38(13-36)23(39)22-17(29)4-3-5-18(22)30)20-8-7-15(11-19(20)31)43-21-9-6-14(10-16(21)28)27(32,33)34/h3-11H,12-13H2,1-2H3
• InChIKey: LNZOONKGBQHOHG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.91
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide (CID 86599735) is 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)N1CN(C(=O)c2c(F)cccc2F)C(=O)N(c2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc2F)C1.

What is the InChIKey of 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is LNZOONKGBQHOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF6N4O5/c1-35(2)24(40)25(41)36-12-37(26(42)38(13-36)23(39)22-17(29)4-3-5-18(22)30)20-8-7-15(11-19(20)31)43-21-9-6-14(10-16(21)28)27(32,33)34/h3-11H,12-13H2,1-2H3.

What are the key properties of 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide?

2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 628.91 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-5-(2,6-difluorobenzoyl)-4-oxo-1,3,5-triazinan-1-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 86599735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).