2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide

C27H22Cl2F2N8O3 — CID 162758190

About 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide (PubChem CID 162758190) has the molecular formula C27H22Cl2F2N8O3 and a molecular weight of 615.43 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
• PubChem CID: 162758190
• Molecular Formula: C27H22Cl2F2N8O3
• Molecular Weight: 615.43 g/mol
• Exact Mass: 614.12
• IUPAC Name: 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
• SMILES: O=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
• InChI: InChI=1S/C27H22Cl2F2N8O3/c28-19-6-9-22(36-14-25(29)33-35-36)23(12-19)38-15-42-39(16-41-38)24(10-17-4-2-1-3-5-17)26(40)32-20-7-8-21-18(11-20)13-37(34-21)27(30)31/h1-9,11-14,24,27H,10,15-16H2,(H,32,40)
• InChIKey: RDYMPENIKDYMLE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.43
LogP ≤ 5	5.47
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]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide?

The IUPAC name of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide (CID 162758190) is 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide is O=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1.

What is the InChIKey of 2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide?

The InChIKey is RDYMPENIKDYMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F2N8O3/c28-19-6-9-22(36-14-25(29)33-35-36)23(12-19)38-15-42-39(16-41-38)24(10-17-4-2-1-3-5-17)26(40)32-20-7-8-21-18(11-20)13-37(34-21)27(30)31/h1-9,11-14,24,27H,10,15-16H2,(H,32,40).

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

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide has a molecular weight of 615.43 g/mol, XLogP of 5.47, 8 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]-N-[2-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 162758190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).