[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate

C20H29F3N3O5P — CID 58725013

IUPAC[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C20H29F3N3O5P/c1-3-4-5-6-7-10-30-17-9-8-14(11-15(17)20(21,22)23)16-12-25-18(26-16)19(2,24)13-31-32(27,28)29/h8-9,11-12H,3-7,10,13,24H2,1-2H3,(H,25,26)(H2,27,28,29)/t19-/m0/s1
InChIKeyGFIONEHVAIOHMS-IBGZPJMESA-N
MW479.44 g/mol
LogP4.73
Rot. Bonds12

About [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 58725013) has the molecular formula C20H29F3N3O5P and a molecular weight of 479.44 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID58725013
Molecular FormulaC20H29F3N3O5P
Molecular Weight479.44 g/mol
Exact Mass479.18
IUPAC Name[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F
InChIInChI=1S/C20H29F3N3O5P/c1-3-4-5-6-7-10-30-17-9-8-14(11-15(17)20(21,22)23)16-12-25-18(26-16)19(2,24)13-31-32(27,28)29/h8-9,11-12H,3-7,10,13,24H2,1-2H3,(H,25,26)(H2,27,28,29)/t19-/m0/s1
InChIKeyGFIONEHVAIOHMS-IBGZPJMESA-N
XLogP4.73
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[(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
(3S)-3-amino-3-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid;(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-1-ol;[(2R)-2-amino-2-[5-[4-heptyl-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate;[2-amino-2-[4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] methyl hydrogen phosphate;methane
CID 162009335
[(2S)-2-amino-2-[5-[4-(6-phenylhexoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
CID 59384370
[2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl] dihydrogen phosphate
CID 78029336
[(2S)-2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24861374
[(2S)-2-amino-2-[5-[4-[6-(4-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384318
[(2S)-2-amino-2-[5-[4-(4-phenoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24860921
[2-amino-2-[2-[4-octoxy-3-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-5-yl]ethyl] dihydrogen phosphate
CID 143622422
[(2S)-2-amino-2-[5-[4-[6-(2-fluorophenyl)hexoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 59384307
(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-[4-[4-(2,3-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 24861372

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 58725013) is [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is CCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is GFIONEHVAIOHMS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29F3N3O5P/c1-3-4-5-6-7-10-30-17-9-8-14(11-15(17)20(21,22)23)16-12-25-18(26-16)19(2,24)13-31-32(27,28)29/h8-9,11-12H,3-7,10,13,24H2,1-2H3,(H,25,26)(H2,27,28,29)/t19-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 479.44 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-[4-heptoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 58725013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).