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

C27H21Cl2F3N8O3 — CID 162758180

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-(4-fluorophenyl)propanamide

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 162758180) has the molecular formula C27H21Cl2F3N8O3 and a molecular weight of 633.42 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-(4-fluorophenyl)propanamide.

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-(4-fluorophenyl)propanamide
• PubChem CID: 162758180
• Molecular Formula: C27H21Cl2F3N8O3
• Molecular Weight: 633.42 g/mol
• Exact Mass: 632.11
• 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-(4-fluorophenyl)propanamide
• SMILES: O=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccc(F)cc1)N1CON(c2cc(Cl)ccc2-n2cc(Cl)nn2)CO1
• InChI: InChI=1S/C27H21Cl2F3N8O3/c28-18-3-8-22(37-13-25(29)34-36-37)23(11-18)39-14-43-40(15-42-39)24(9-16-1-4-19(30)5-2-16)26(41)33-20-6-7-21-17(10-20)12-38(35-21)27(31)32/h1-8,10-13,24,27H,9,14-15H2,(H,33,41)
• InChIKey: RIOMYZQGRRNNPN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.42
LogP ≤ 5	5.61
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-(4-fluorophenyl)propanamide?

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-(4-fluorophenyl)propanamide (CID 162758180) 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-(4-fluorophenyl)propanamide.

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-(4-fluorophenyl)propanamide?

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-(4-fluorophenyl)propanamide is O=C(Nc1ccc2nn(C(F)F)cc2c1)C(Cc1ccc(F)cc1)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-(4-fluorophenyl)propanamide?

The InChIKey is RIOMYZQGRRNNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N8O3/c28-18-3-8-22(37-13-25(29)34-36-37)23(11-18)39-14-43-40(15-42-39)24(9-16-1-4-19(30)5-2-16)26(41)33-20-6-7-21-17(10-20)12-38(35-21)27(31)32/h1-8,10-13,24,27H,9,14-15H2,(H,33,41).

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-(4-fluorophenyl)propanamide?

2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[2-(difluoromethyl)indazol-5-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 633.42 g/mol, XLogP of 5.61, 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-(4-fluorophenyl)propanamide is sourced from PubChem (CID 162758180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).