[(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

C23H26F6N3O5PS — CID 143622435

IUPAC[(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
SMILESC[C@](N)(COP(=O)(O)O)C1NN=C(c2ccc(OCCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)S1
InChIInChI=1S/C23H26F6N3O5PS/c1-21(30,13-37-38(33,34)35)20-32-31-19(39-20)15-7-10-18(17(12-15)23(27,28)29)36-11-3-2-4-14-5-8-16(9-6-14)22(24,25)26/h5-10,12,20,32H,2-4,11,13,30H2,1H3,(H2,33,34,35)/t20?,21-/m0/s1
InChIKeyKYSIZLJBTSDEGA-LBAQZLPGSA-N
MW601.51 g/mol
LogP5.28
Rot. Bonds11

About [(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

[(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 (PubChem CID 143622435) has the molecular formula C23H26F6N3O5PS and a molecular weight of 601.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143622435
Molecular FormulaC23H26F6N3O5PS
Molecular Weight601.51 g/mol
Exact Mass601.12
IUPAC Name[(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
SMILESC[C@](N)(COP(=O)(O)O)C1NN=C(c2ccc(OCCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)S1
InChIInChI=1S/C23H26F6N3O5PS/c1-21(30,13-37-38(33,34)35)20-32-31-19(39-20)15-7-10-18(17(12-15)23(27,28)29)36-11-3-2-4-14-5-8-16(9-6-14)22(24,25)26/h5-10,12,20,32H,2-4,11,13,30H2,1H3,(H2,33,34,35)/t20?,21-/m0/s1
InChIKeyKYSIZLJBTSDEGA-LBAQZLPGSA-N
XLogP5.28
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.51
LogP ≤ 55.28
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@](N)(COP(=O)(O)O)C1NN=C(c2ccc(OCCCCc3ccc(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-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is KYSIZLJBTSDEGA-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H26F6N3O5PS/c1-21(30,13-37-38(33,34)35)20-32-31-19(39-20)15-7-10-18(17(12-15)23(27,28)29)36-11-3-2-4-14-5-8-16(9-6-14)22(24,25)26/h5-10,12,20,32H,2-4,11,13,30H2,1H3,(H2,33,34,35)/t20?,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 601.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143622435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).