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

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

[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 25008420) has the molecular formula C26H25F3N3O5P and a molecular weight of 547.47 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name	[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID	25008420
Molecular Formula	C26H25F3N3O5P
Molecular Weight	547.47 g/mol
Exact Mass	547.15
IUPAC Name	[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILES	C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChI	InChI=1S/C26H25F3N3O5P/c1-25(30,16-37-38(33,34)35)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)36-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1
InChIKey	LXNKUNKMYYJPKD-VWLOTQADSA-N
XLogP	5.62
TPSA	130.69 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 25008420) is [(2R)-2-amino-2-[5-[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-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.

What is the InChIKey of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?

The InChIKey is LXNKUNKMYYJPKD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F3N3O5P/c1-25(30,16-37-38(33,34)35)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)36-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1.

What are the key properties of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?

[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 547.47 g/mol, XLogP of 5.62, 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-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 25008420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).