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

C22H25F3N3O6PS — CID 143621981

IUPAC[2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
SMILESCOc1ccccc1CCOCCOc1ccc(-c2nnc(C(N)COP(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C22H25F3N3O6PS/c1-31-18-5-3-2-4-14(18)8-9-32-10-11-33-19-7-6-15(12-16(19)22(23,24)25)20-27-28-21(36-20)17(26)13-34-35(29)30/h2-7,12,17,29-30H,8-11,13,26H2,1H3
InChIKeyFRRGFERKJMDPFW-UHFFFAOYSA-N
MW547.49 g/mol
LogP4.10
Rot. Bonds13

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

[2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite (PubChem CID 143621981) has the molecular formula C22H25F3N3O6PS and a molecular weight of 547.49 g/mol. Its IUPAC name is [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
PubChem CID143621981
Molecular FormulaC22H25F3N3O6PS
Molecular Weight547.49 g/mol
Exact Mass547.12
IUPAC Name[2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite
SMILESCOc1ccccc1CCOCCOc1ccc(-c2nnc(C(N)COP(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C22H25F3N3O6PS/c1-31-18-5-3-2-4-14(18)8-9-32-10-11-33-19-7-6-15(12-16(19)22(23,24)25)20-27-28-21(36-20)17(26)13-34-35(29)30/h2-7,12,17,29-30H,8-11,13,26H2,1H3
InChIKeyFRRGFERKJMDPFW-UHFFFAOYSA-N
XLogP4.10
TPSA129.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?
The IUPAC name of [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite (CID 143621981) is [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite.
What is the SMILES notation for [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?
The canonical SMILES for [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite is COc1ccccc1CCOCCOc1ccc(-c2nnc(C(N)COP(O)O)s2)cc1C(F)(F)F.
What is the InChIKey of [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?
The InChIKey is FRRGFERKJMDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N3O6PS/c1-31-18-5-3-2-4-14(18)8-9-32-10-11-33-19-7-6-15(12-16(19)22(23,24)25)20-27-28-21(36-20)17(26)13-34-35(29)30/h2-7,12,17,29-30H,8-11,13,26H2,1H3.
What are the key properties of [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite?
[2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite has a molecular weight of 547.49 g/mol, XLogP of 4.10, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphite is sourced from PubChem (CID 143621981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).