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

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

[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 46885798) has the molecular formula C27H27F3N3O5P and a molecular weight of 561.50 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name	[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID	46885798
Molecular Formula	C27H27F3N3O5P
Molecular Weight	561.50 g/mol
Exact Mass	561.16
IUPAC Name	[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILES	C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChI	InChI=1S/C27H27F3N3O5P/c1-26(31,17-38-39(34,35)36)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,15-16H,13-14,17,31H2,1H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1
InChIKey	RMDMQWBLROBEJO-SANMLTNESA-N
XLogP	5.67
TPSA	130.69 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	5.67
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-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?

The IUPAC name of [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 46885798) is [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?

The canonical SMILES for [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.

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

The InChIKey is RMDMQWBLROBEJO-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3N3O5P/c1-26(31,17-38-39(34,35)36)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,15-16H,13-14,17,31H2,1H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1.

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

[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 561.50 g/mol, XLogP of 5.67, 10 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-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 46885798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).