[2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite

C23H24F6N3O4PS — CID 143622492

About [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite

[2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite (PubChem CID 143622492) has the molecular formula C23H24F6N3O4PS and a molecular weight of 583.49 g/mol. Its IUPAC name is [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
• PubChem CID: 143622492
• Molecular Formula: C23H24F6N3O4PS
• Molecular Weight: 583.49 g/mol
• Exact Mass: 583.11
• IUPAC Name: [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
• SMILES: NC(COP(O)O)c1nnc(-c2ccc(OCCCCCc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H24F6N3O4PS/c24-22(25,26)16-7-4-6-14(11-16)5-2-1-3-10-35-19-9-8-15(12-17(19)23(27,28)29)20-31-32-21(38-20)18(30)13-36-37(33)34/h4,6-9,11-12,18,33-34H,1-3,5,10,13,30H2
• InChIKey: MHXSZFVQDRLYOL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 110.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?

The IUPAC name of [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite (CID 143622492) is [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite.

What is the SMILES notation for [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?

The canonical SMILES for [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite is NC(COP(O)O)c1nnc(-c2ccc(OCCCCCc3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)s1.

What is the InChIKey of [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?

The InChIKey is MHXSZFVQDRLYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N3O4PS/c24-22(25,26)16-7-4-6-14(11-16)5-2-1-3-10-35-19-9-8-15(12-17(19)23(27,28)29)20-31-32-21(38-20)18(30)13-36-37(33)34/h4,6-9,11-12,18,33-34H,1-3,5,10,13,30H2.

What are the key properties of [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?

[2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite has a molecular weight of 583.49 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite is sourced from PubChem (CID 143622492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).