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

C26H22ClF2N9O3 — CID 162758073

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

2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide (PubChem CID 162758073) has the molecular formula C26H22ClF2N9O3 and a molecular weight of 581.97 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
• PubChem CID: 162758073
• Molecular Formula: C26H22ClF2N9O3
• Molecular Weight: 581.97 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide
• SMILES: O=C(Nc1ccc2c(cnn2C(F)F)c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cnnn2)CO1
• InChI: InChI=1S/C26H22ClF2N9O3/c27-19-6-8-22(35-14-30-33-34-35)23(12-19)36-15-41-37(16-40-36)24(10-17-4-2-1-3-5-17)25(39)32-20-7-9-21-18(11-20)13-31-38(21)26(28)29/h1-9,11-14,24,26H,10,15-16H2,(H,32,39)
• InChIKey: DMFXRBQJKUMZGW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 115.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide (CID 162758073) is 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide is O=C(Nc1ccc2c(cnn2C(F)F)c1)C(Cc1ccccc1)N1CON(c2cc(Cl)ccc2-n2cnnn2)CO1.

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

The InChIKey is DMFXRBQJKUMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N9O3/c27-19-6-8-22(35-14-30-33-34-35)23(12-19)36-15-41-37(16-40-36)24(10-17-4-2-1-3-5-17)25(39)32-20-7-9-21-18(11-20)13-31-38(21)26(28)29/h1-9,11-14,24,26H,10,15-16H2,(H,32,39).

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

2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide has a molecular weight of 581.97 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[1-(difluoromethyl)indazol-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 162758073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).