[(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate

C22H23F5N3O6PS — CID 24861372

About [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate

[(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 24861372) has the molecular formula C22H23F5N3O6PS and a molecular weight of 583.47 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 24861372
• Molecular Formula: C22H23F5N3O6PS
• Molecular Weight: 583.47 g/mol
• Exact Mass: 583.10
• IUPAC Name: [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3cccc(F)c3F)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C22H23F5N3O6PS/c1-21(28,12-36-37(31,32)33)20-30-29-19(38-20)13-7-8-16(14(11-13)22(25,26)27)34-9-2-3-10-35-17-6-4-5-15(23)18(17)24/h4-8,11H,2-3,9-10,12,28H2,1H3,(H2,31,32,33)/t21-/m0/s1
• InChIKey: QCPNHGZXCBPEIA-NRFANRHFSA-N
• XLogP: 5.02
• TPSA: 137.02 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	583.47
LogP ≤ 5	5.02
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 [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 24861372) is [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3cccc(F)c3F)c(C(F)(F)F)c2)s1.

What is the InChIKey of [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The InChIKey is QCPNHGZXCBPEIA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F5N3O6PS/c1-21(28,12-36-37(31,32)33)20-30-29-19(38-20)13-7-8-16(14(11-13)22(25,26)27)34-9-2-3-10-35-17-6-4-5-15(23)18(17)24/h4-8,11H,2-3,9-10,12,28H2,1H3,(H2,31,32,33)/t21-/m0/s1.

What are the key properties of [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

[(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 583.47 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 24861372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).