[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate

C20H29F3N3O5PS — CID 143622422

IUPAC[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(C2=NN=C(C(N)COP(=O)(O)O)CS2)cc1C(F)(F)F
InChIInChI=1S/C20H29F3N3O5PS/c1-2-3-4-5-6-7-10-30-18-9-8-14(11-15(18)20(21,22)23)19-26-25-17(13-33-19)16(24)12-31-32(27,28)29/h8-9,11,16H,2-7,10,12-13,24H2,1H3,(H2,27,28,29)
InChIKeyYFCFLZONXGDNQT-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.73
Rot. Bonds13

About [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate

[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate (PubChem CID 143622422) has the molecular formula C20H29F3N3O5PS and a molecular weight of 511.50 g/mol. Its IUPAC name is [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate
PubChem CID143622422
Molecular FormulaC20H29F3N3O5PS
Molecular Weight511.50 g/mol
Exact Mass511.15
IUPAC Name[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(C2=NN=C(C(N)COP(=O)(O)O)CS2)cc1C(F)(F)F
InChIInChI=1S/C20H29F3N3O5PS/c1-2-3-4-5-6-7-10-30-18-9-8-14(11-15(18)20(21,22)23)19-26-25-17(13-33-19)16(24)12-31-32(27,28)29/h8-9,11,16H,2-7,10,12-13,24H2,1H3,(H2,27,28,29)
InChIKeyYFCFLZONXGDNQT-UHFFFAOYSA-N
XLogP4.73
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
CID 78029336
2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol
CID 143622489
[(2S)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,4,2-oxathiazol-5-yl]propyl] dihydrogen phosphate
CID 91313187
[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 59384431
[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
CID 58725013
(2S)-2-amino-2-[5-[4-decoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol;[(2S)-2-amino-2-[5-[4-decoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate;(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol;[(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl] dihydrogen phosphate;(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-[4-(trifluoromethyl)phenyl]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 158288100
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
[(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 59384370
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 143622435
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24860921

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate (CID 143622422) is [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate is CCCCCCCCOc1ccc(C2=NN=C(C(N)COP(=O)(O)O)CS2)cc1C(F)(F)F.
What is the InChIKey of [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate?
The InChIKey is YFCFLZONXGDNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N3O5PS/c1-2-3-4-5-6-7-10-30-18-9-8-14(11-15(18)20(21,22)23)19-26-25-17(13-33-19)16(24)12-31-32(27,28)29/h8-9,11,16H,2-7,10,12-13,24H2,1H3,(H2,27,28,29).
What are the key properties of [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate?
[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate has a molecular weight of 511.50 g/mol, XLogP of 4.73, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 143622422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).