6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one

C24H23F3N2O2S — CID 20828736

IUPAC6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSCC(F)(F)F
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)15-32-14-19-17-7-4-8-20(30)18(17)9-10-21(19)31-22(13-23-28-11-12-29-23)16-5-2-1-3-6-16/h1-3,5-6,9-12,22H,4,7-8,13-15H2,(H,28,29)/t22-/m0/s1
InChIKeyHWDTZJUEGFUMPJ-QFIPXVFZSA-N
MW460.52 g/mol
LogP6.09
Rot. Bonds8

About 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one

6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828736) has the molecular formula C24H23F3N2O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828736
Molecular FormulaC24H23F3N2O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSCC(F)(F)F
InChIInChI=1S/C24H23F3N2O2S/c25-24(26,27)15-32-14-19-17-7-4-8-20(30)18(17)9-10-21(19)31-22(13-23-28-11-12-29-23)16-5-2-1-3-6-16/h1-3,5-6,9-12,22H,4,7-8,13-15H2,(H,28,29)/t22-/m0/s1
InChIKeyHWDTZJUEGFUMPJ-QFIPXVFZSA-N
XLogP6.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214121
(S)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214260
5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828739
5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828747
5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828774
5-[(4-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828787
5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828788
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 20828801
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 20828802
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 20828803
6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 22324702
6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 22324734

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 20828736) is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSCC(F)(F)F.
What is the InChIKey of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HWDTZJUEGFUMPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F3N2O2S/c25-24(26,27)15-32-14-19-17-7-4-8-20(30)18(17)9-10-21(19)31-22(13-23-28-11-12-29-23)16-5-2-1-3-6-16/h1-3,5-6,9-12,22H,4,7-8,13-15H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one?
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 460.52 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).