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

C24H27F5N3O5PS — CID 71132068

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

[(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 71132068) has the molecular formula C24H27F5N3O5PS and a molecular weight of 595.53 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• PubChem CID: 71132068
• Molecular Formula: C24H27F5N3O5PS
• Molecular Weight: 595.53 g/mol
• Exact Mass: 595.13
• IUPAC Name: [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
• SMILES: C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCCc3cccc(C(F)(F)F)c3)c(C(F)F)c2)s1
• InChI: InChI=1S/C24H27F5N3O5PS/c1-23(30,14-37-38(33,34)35)22-32-31-21(39-22)16-9-10-19(18(13-16)20(25)26)36-11-4-2-3-6-15-7-5-8-17(12-15)24(27,28)29/h5,7-10,12-13,20H,2-4,6,11,14,30H2,1H3,(H2,33,34,35)/t23-/m0/s1
• InChIKey: NGZOFDVRLLONTD-QHCPKHFHSA-N
• XLogP: 6.24
• TPSA: 127.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 71132068) is [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

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

The canonical SMILES for [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCCc3cccc(C(F)(F)F)c3)c(C(F)F)c2)s1.

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

The InChIKey is NGZOFDVRLLONTD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27F5N3O5PS/c1-23(30,14-37-38(33,34)35)22-32-31-21(39-22)16-9-10-19(18(13-16)20(25)26)36-11-4-2-3-6-15-7-5-8-17(12-15)24(27,28)29/h5,7-10,12-13,20H,2-4,6,11,14,30H2,1H3,(H2,33,34,35)/t23-/m0/s1.

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

[(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 595.53 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[5-[3-(difluoromethyl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 71132068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).