1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C25H27F3N2O3 — CID 20508002

IUPAC1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(COCc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C25H27F3N2O3/c1-19-2-4-20(5-3-19)10-11-24(17-30-13-12-29-18-30)32-16-23(33-24)15-31-14-21-6-8-22(9-7-21)25(26,27)28/h2-9,12-13,18,23H,10-11,14-17H2,1H3
InChIKeyIQRCKWNAAIZISS-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.17
Rot. Bonds9

About 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20508002) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20508002
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCC(COCc3ccc(C(F)(F)F)cc3)O2)cc1
InChIInChI=1S/C25H27F3N2O3/c1-19-2-4-20(5-3-19)10-11-24(17-30-13-12-29-18-30)32-16-23(33-24)15-31-14-21-6-8-22(9-7-21)25(26,27)28/h2-9,12-13,18,23H,10-11,14-17H2,1H3
InChIKeyIQRCKWNAAIZISS-UHFFFAOYSA-N
XLogP5.17
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508004
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
1-[[4-[(2-chlorophenyl)methoxymethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508252
1-[[4-[(3-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508063
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20508002) is 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(CCC2(Cn3ccnc3)OCC(COCc3ccc(C(F)(F)F)cc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is IQRCKWNAAIZISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-19-2-4-20(5-3-19)10-11-24(17-30-13-12-29-18-30)32-16-23(33-24)15-31-14-21-6-8-22(9-7-21)25(26,27)28/h2-9,12-13,18,23H,10-11,14-17H2,1H3.
What are the key properties of 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 460.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20508002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).