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

C22H24ClF3N3O6PS — CID 59149534

IUPAC[(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3cccc(Cl)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H24ClF3N3O6PS/c1-21(27,13-35-36(30,31)32)20-29-28-19(37-20)14-7-8-18(17(11-14)22(24,25)26)34-10-3-2-9-33-16-6-4-5-15(23)12-16/h4-8,11-12H,2-3,9-10,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyGUSSQDNPNRPIAP-NRFANRHFSA-N
MW581.94 g/mol
LogP5.40
Rot. Bonds12

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

[(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59149534) has the molecular formula C22H24ClF3N3O6PS and a molecular weight of 581.94 g/mol. Its IUPAC name is [(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)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-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID59149534
Molecular FormulaC22H24ClF3N3O6PS
Molecular Weight581.94 g/mol
Exact Mass581.08
IUPAC Name[(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3cccc(Cl)c3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H24ClF3N3O6PS/c1-21(27,13-35-36(30,31)32)20-29-28-19(37-20)14-7-8-18(17(11-14)22(24,25)26)34-10-3-2-9-33-16-6-4-5-15(23)12-16/h4-8,11-12H,2-3,9-10,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyGUSSQDNPNRPIAP-NRFANRHFSA-N
XLogP5.40
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.94
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-chlorophenoxy)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-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate (CID 59149534) is [(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1nnc(-c2ccc(OCCCCOc3cccc(Cl)c3)c(C(F)(F)F)c2)s1.
What is the InChIKey of [(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is GUSSQDNPNRPIAP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24ClF3N3O6PS/c1-21(27,13-35-36(30,31)32)20-29-28-19(37-20)14-7-8-18(17(11-14)22(24,25)26)34-10-3-2-9-33-16-6-4-5-15(23)12-16/h4-8,11-12H,2-3,9-10,13,27H2,1H3,(H2,30,31,32)/t21-/m0/s1.
What are the key properties of [(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 581.94 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[5-[4-[4-(3-chlorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59149534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).