(8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine

C21H20BrF3N5O3P — CID 164563221

About (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine

(8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine (PubChem CID 164563221) has the molecular formula C21H20BrF3N5O3P and a molecular weight of 558.30 g/mol. Its IUPAC name is (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine.

Molecular Properties

• Compound Name: (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine
• PubChem CID: 164563221
• Molecular Formula: C21H20BrF3N5O3P
• Molecular Weight: 558.30 g/mol
• Exact Mass: 557.04
• IUPAC Name: (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine
• SMILES: Cc1nc(C2OC3COC(c4ccccc4)OC3[C@H](N)P2)n(-c2cc(Br)cnc2C(F)(F)F)n1
• InChI: InChI=1S/C21H20BrF3N5O3P/c1-10-28-18(30(29-10)13-7-12(22)8-27-16(13)21(23,24)25)20-32-14-9-31-19(11-5-3-2-4-6-11)33-15(14)17(26)34-20/h2-8,14-15,17,19-20,34H,9,26H2,1H3/t14?,15?,17-,19?,20?/m1/s1
• InChIKey: KVEXIMXDMQURHT-KVRNTEONSA-N
• XLogP: 4.23
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.30
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine?

The IUPAC name of (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine (CID 164563221) is (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine.

What is the SMILES notation for (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine?

The canonical SMILES for (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine is Cc1nc(C2OC3COC(c4ccccc4)OC3[C@H](N)P2)n(-c2cc(Br)cnc2C(F)(F)F)n1.

What is the InChIKey of (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine?

The InChIKey is KVEXIMXDMQURHT-KVRNTEONSA-N. The full InChI is InChI=1S/C21H20BrF3N5O3P/c1-10-28-18(30(29-10)13-7-12(22)8-27-16(13)21(23,24)25)20-32-14-9-31-19(11-5-3-2-4-6-11)33-15(14)17(26)34-20/h2-8,14-15,17,19-20,34H,9,26H2,1H3/t14?,15?,17-,19?,20?/m1/s1.

What are the key properties of (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine?

(8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine has a molecular weight of 558.30 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-6-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[4,5-e][1,3]oxaphosphinin-8-amine is sourced from PubChem (CID 164563221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).