2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide

C27H23Cl3N8O3 — CID 162758111

About 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide (PubChem CID 162758111) has the molecular formula C27H23Cl3N8O3 and a molecular weight of 613.89 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide
• PubChem CID: 162758111
• Molecular Formula: C27H23Cl3N8O3
• Molecular Weight: 613.89 g/mol
• Exact Mass: 612.10
• IUPAC Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)C(Cc3ccc(Cl)cc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1
• InChI: InChI=1S/C27H23Cl3N8O3/c1-35-13-18-11-21(7-8-22(18)33-35)31-27(39)25(10-17-2-4-19(28)5-3-17)38-16-40-37(15-41-38)24-12-20(29)6-9-23(24)36-14-26(30)32-34-36/h2-9,11-14,25H,10,15-16H2,1H3,(H,31,39)
• InChIKey: COINJYLYUZMTOY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	5.26
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-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide (CID 162758111) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide is Cn1cc2cc(NC(=O)C(Cc3ccc(Cl)cc3)N3CON(c4cc(Cl)ccc4-n4cc(Cl)nn4)CO3)ccc2n1.

What is the InChIKey of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide?

The InChIKey is COINJYLYUZMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N8O3/c1-35-13-18-11-21(7-8-22(18)33-35)31-27(39)25(10-17-2-4-19(28)5-3-17)38-16-40-37(15-41-38)24-12-20(29)6-9-23(24)36-14-26(30)32-34-36/h2-9,11-14,25H,10,15-16H2,1H3,(H,31,39).

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

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide has a molecular weight of 613.89 g/mol, XLogP of 5.26, 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-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-chlorophenyl)-N-(2-methylindazol-5-yl)propanamide is sourced from PubChem (CID 162758111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).