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

C22H24F4N3O5PS — CID 59384327

IUPAC[(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCc3cccc(F)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H24F4N3O5PS/c1-21(27,13-34-35(30,31)32)20-29-28-19(36-20)15-8-9-18(17(12-15)22(24,25)26)33-10-3-2-5-14-6-4-7-16(23)11-14/h4,6-9,11-12H,2-3,5,10,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyPOAUPNNXWIPPHB-NRFANRHFSA-N
MW549.48 g/mol
LogP5.05
Rot. Bonds11

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

[(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59384327) has the molecular formula C22H24F4N3O5PS and a molecular weight of 549.48 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID59384327
Molecular FormulaC22H24F4N3O5PS
Molecular Weight549.48 g/mol
Exact Mass549.11
IUPAC Name[(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCc3cccc(F)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H24F4N3O5PS/c1-21(27,13-34-35(30,31)32)20-29-28-19(36-20)15-8-9-18(17(12-15)22(24,25)26)33-10-3-2-5-14-6-4-7-16(23)11-14/h4,6-9,11-12H,2-3,5,10,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyPOAUPNNXWIPPHB-NRFANRHFSA-N
XLogP5.05
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 59384327) is [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCc3cccc(F)c3)c(C(F)(F)F)c2)s1.
What is the InChIKey of [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is POAUPNNXWIPPHB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24F4N3O5PS/c1-21(27,13-34-35(30,31)32)20-29-28-19(36-20)15-8-9-18(17(12-15)22(24,25)26)33-10-3-2-5-14-6-4-7-16(23)11-14/h4,6-9,11-12H,2-3,5,10,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 549.48 g/mol, XLogP of 5.05, 11 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-[4-[4-(3-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).