(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium

C21H21F6N2O+ — CID 59058153

IUPAC(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium
SMILESCC1=[N+](C)C[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1
InChIInChI=1S/C21H20F6N2O/c1-14-28-19(12-29(14)2,16-6-4-3-5-7-16)13-30-11-15-8-17(20(22,23)24)10-18(9-15)21(25,26)27/h3-10H,11-13H2,1-2H3/p+1/t19-/m1/s1
InChIKeyMCTKZBNMHKBTEJ-LJQANCHMSA-O
MW431.40 g/mol
LogP4.80
Rot. Bonds5

About (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium

(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium (PubChem CID 59058153) has the molecular formula C21H21F6N2O+ and a molecular weight of 431.40 g/mol. Its IUPAC name is (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium.

Molecular Properties

Compound Name(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium
PubChem CID59058153
Molecular FormulaC21H21F6N2O+
Molecular Weight431.40 g/mol
Exact Mass431.16
IUPAC Name(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium
SMILESCC1=[N+](C)C[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1
InChIInChI=1S/C21H20F6N2O/c1-14-28-19(12-29(14)2,16-6-4-3-5-7-16)13-30-11-15-8-17(20(22,23)24)10-18(9-15)21(25,26)27/h3-10H,11-13H2,1-2H3/p+1/t19-/m1/s1
InChIKeyMCTKZBNMHKBTEJ-LJQANCHMSA-O
XLogP4.80
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)-4,5-dihydrooxazol-2-amine
CID 52940937
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-methylphenyl)ethyl]piperazine
CID 44358516
1-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazine
CID 22353151
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 44338646
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(3-methylphenyl)ethyl]piperazine
CID 44358280
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-ethyl-4-phenylimidazolidin-2-one
CID 44407939
N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-N',N'-dimethylethane-1,2-diamine
CID 44413217
N-[(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-methyl-5-phenyl-4H-imidazol-2-yl]acetamide
CID 10116279
(5R)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,3-dimethyl-5-phenyl-4H-imidazole
CID 10138379
4-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-1-[2-(dimethylamino)ethyl]-4-phenylimidazolidin-2-one
CID 10141131
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-5-phenyl-1,4-dihydroimidazole
CID 10158825
5-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-5-(4-fluorophenyl)-1,4-dihydroimidazole
CID 10159084

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium?
The IUPAC name of (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium (CID 59058153) is (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium.
What is the SMILES notation for (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium?
The canonical SMILES for (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium is CC1=[N+](C)C[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N1.
What is the InChIKey of (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium?
The InChIKey is MCTKZBNMHKBTEJ-LJQANCHMSA-O. The full InChI is InChI=1S/C21H20F6N2O/c1-14-28-19(12-29(14)2,16-6-4-3-5-7-16)13-30-11-15-8-17(20(22,23)24)10-18(9-15)21(25,26)27/h3-10H,11-13H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium?
(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium has a molecular weight of 431.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2,3-dimethyl-5-phenyl-1,4-dihydroimidazol-3-ium is sourced from PubChem (CID 59058153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).