2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole

C25H24F6N2O2 — CID 18419669

IUPAC2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
SMILESCC(OC1OCCC(Cc2ncc[nH]2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O2/c1-15(18-11-19(24(26,27)28)14-20(12-18)25(29,30)31)35-23-22(16-5-3-2-4-6-16)17(7-10-34-23)13-21-32-8-9-33-21/h2-6,8-9,11-12,14-15,17,22-23H,7,10,13H2,1H3,(H,32,33)
InChIKeyWVWCXGAPFWMKFX-UHFFFAOYSA-N
MW498.47 g/mol
LogP6.91
Rot. Bonds6

About 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole

2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole (PubChem CID 18419669) has the molecular formula C25H24F6N2O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
PubChem CID18419669
Molecular FormulaC25H24F6N2O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC Name2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
SMILESCC(OC1OCCC(Cc2ncc[nH]2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O2/c1-15(18-11-19(24(26,27)28)14-20(12-18)25(29,30)31)35-23-22(16-5-3-2-4-6-16)17(7-10-34-23)13-21-32-8-9-33-21/h2-6,8-9,11-12,14-15,17,22-23H,7,10,13H2,1H3,(H,32,33)
InChIKeyWVWCXGAPFWMKFX-UHFFFAOYSA-N
XLogP6.91
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1H-imidazole
CID 18419663
4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
CID 85046351
(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
CID 10005676
(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
CID 57130745
ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
CID 18419690
(3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate
CID 140695122
(3S)-3-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]thiomorpholine
CID 87747776
1-[[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-oxidopiperazin-1-ium;hydrochloride
CID 87979537
N-[[5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methyl]-N-ethylethanamine
CID 87747733
N-benzyl-1-[(2S)-5-[(2R,3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]oxolan-2-yl]methanamine
CID 87748855
4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one
CID 87980922
3-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-4-methyl-1,4-thiazinane 1,1-dioxide
CID 87991555

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole?
The IUPAC name of 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole (CID 18419669) is 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole?
The canonical SMILES for 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole is CC(OC1OCCC(Cc2ncc[nH]2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole?
The InChIKey is WVWCXGAPFWMKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O2/c1-15(18-11-19(24(26,27)28)14-20(12-18)25(29,30)31)35-23-22(16-5-3-2-4-6-16)17(7-10-34-23)13-21-32-8-9-33-21/h2-6,8-9,11-12,14-15,17,22-23H,7,10,13H2,1H3,(H,32,33).
What are the key properties of 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole?
2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole has a molecular weight of 498.47 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole is sourced from PubChem (CID 18419669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).