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

C27H27F3N3O5P — CID 58724972

IUPAC[(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCc1[nH]c([C@@](C)(N)COP(=O)(O)O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N3O5P/c1-17-24(33-25(32-17)26(2,31)16-38-39(34,35)36)21-12-13-23(22(14-21)27(28,29)30)37-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14H,15-16,31H2,1-2H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1
InChIKeyMZRFCNKANHZIHD-SANMLTNESA-N
MW561.50 g/mol
LogP5.93
Rot. Bonds9

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

[(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 58724972) has the molecular formula C27H27F3N3O5P and a molecular weight of 561.50 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID58724972
Molecular FormulaC27H27F3N3O5P
Molecular Weight561.50 g/mol
Exact Mass561.16
IUPAC Name[(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCc1[nH]c([C@@](C)(N)COP(=O)(O)O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N3O5P/c1-17-24(33-25(32-17)26(2,31)16-38-39(34,35)36)21-12-13-23(22(14-21)27(28,29)30)37-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14H,15-16,31H2,1-2H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1
InChIKeyMZRFCNKANHZIHD-SANMLTNESA-N
XLogP5.93
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fenflumizole
CID 68917
(R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 25008420
(R)-2-amino-2-(4-(4-(4-phenylbutoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565738
(R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565739
(R)-2-amino-2-(4-(4-(octyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44591265
[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate
CID 58724992
Flumizole
CID 37518
(R)-2-amino-2-(4-(3-fluoro-4-(octyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44591266
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
CID 25008421
(R)-2-amino-2-(4-(4-(2-(biphenyl-4-yl)ethoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565716
(R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565717
(R)-2-amino-2-(4-(4-(2-(biphenyl-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 46885798

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 58724972) is [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is Cc1[nH]c([C@@](C)(N)COP(=O)(O)O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is MZRFCNKANHZIHD-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3N3O5P/c1-17-24(33-25(32-17)26(2,31)16-38-39(34,35)36)21-12-13-23(22(14-21)27(28,29)30)37-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14H,15-16,31H2,1-2H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 561.50 g/mol, XLogP of 5.93, 9 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-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 58724972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).