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

C21H21F6N3O5PS+ — CID 143622465

IUPAC[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1n[nH+]c(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H20F6N3O5PS/c1-19(28,11-35-36(31,32)33)18-30-29-17(37-18)13-4-7-16(15(10-13)21(25,26)27)34-9-8-12-2-5-14(6-3-12)20(22,23)24/h2-7,10H,8-9,11,28H2,1H3,(H2,31,32,33)/p+1/t19-/m0/s1
InChIKeyIAKBCPUIJHJSAN-IBGZPJMESA-O
MW572.44 g/mol
LogP4.57
Rot. Bonds9

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

[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate (PubChem CID 143622465) has the molecular formula C21H21F6N3O5PS+ and a molecular weight of 572.44 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate
PubChem CID143622465
Molecular FormulaC21H21F6N3O5PS+
Molecular Weight572.44 g/mol
Exact Mass572.08
IUPAC Name[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1n[nH+]c(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H20F6N3O5PS/c1-19(28,11-35-36(31,32)33)18-30-29-17(37-18)13-4-7-16(15(10-13)21(25,26)27)34-9-8-12-2-5-14(6-3-12)20(22,23)24/h2-7,10H,8-9,11,28H2,1H3,(H2,31,32,33)/p+1/t19-/m0/s1
InChIKeyIAKBCPUIJHJSAN-IBGZPJMESA-O
XLogP4.57
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.44
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate (CID 143622465) is [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1n[nH+]c(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)s1.
What is the InChIKey of [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate?
The InChIKey is IAKBCPUIJHJSAN-IBGZPJMESA-O. The full InChI is InChI=1S/C21H20F6N3O5PS/c1-19(28,11-35-36(31,32)33)18-30-29-17(37-18)13-4-7-16(15(10-13)21(25,26)27)34-9-8-12-2-5-14(6-3-12)20(22,23)24/h2-7,10H,8-9,11,28H2,1H3,(H2,31,32,33)/p+1/t19-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate has a molecular weight of 572.44 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,3,4-thiadiazol-4-ium-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 143622465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).