2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide

C28H24ClF3N8O3 — CID 162758094

About 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide

2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide (PubChem CID 162758094) has the molecular formula C28H24ClF3N8O3 and a molecular weight of 613.00 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide
• PubChem CID: 162758094
• Molecular Formula: C28H24ClF3N8O3
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.16
• IUPAC Name: 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide
• SMILES: Cn1cc2cc(NC(=O)C(Cc3ccccc3)N3CON(c4cc(Cl)ccc4-n4cc(C(F)(F)F)nn4)CO3)ccc2n1
• InChI: InChI=1S/C28H24ClF3N8O3/c1-37-14-19-12-21(8-9-22(19)35-37)33-27(41)25(11-18-5-3-2-4-6-18)40-17-42-39(16-43-40)24-13-20(29)7-10-23(24)38-15-26(34-36-38)28(30,31)32/h2-10,12-15,25H,11,16-17H2,1H3,(H,33,41)
• InChIKey: YPHHTWHYYSRCBL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.00
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide?

The IUPAC name of 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide (CID 162758094) is 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide?

The canonical SMILES for 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide is Cn1cc2cc(NC(=O)C(Cc3ccccc3)N3CON(c4cc(Cl)ccc4-n4cc(C(F)(F)F)nn4)CO3)ccc2n1.

What is the InChIKey of 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide?

The InChIKey is YPHHTWHYYSRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N8O3/c1-37-14-19-12-21(8-9-22(19)35-37)33-27(41)25(11-18-5-3-2-4-6-18)40-17-42-39(16-43-40)24-13-20(29)7-10-23(24)38-15-26(34-36-38)28(30,31)32/h2-10,12-15,25H,11,16-17H2,1H3,(H,33,41).

What are the key properties of 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide?

2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide has a molecular weight of 613.00 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-(2-methylindazol-5-yl)-3-phenylpropanamide is sourced from PubChem (CID 162758094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).