(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

C22H23F3N2O3S — CID 5176571

IUPAC(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C22H23F3N2O3S/c1-3-29-18-9-8-16(13-19(18)30-4-2)20(28)27-11-10-26-21(27)31-14-15-6-5-7-17(12-15)22(23,24)25/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyLISLYTCBAPXUIF-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.25
Rot. Bonds7

About (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 5176571) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID5176571
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C22H23F3N2O3S/c1-3-29-18-9-8-16(13-19(18)30-4-2)20(28)27-11-10-26-21(27)31-14-15-6-5-7-17(12-15)22(23,24)25/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyLISLYTCBAPXUIF-UHFFFAOYSA-N
XLogP5.25
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenylphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4172307
(3,4-diethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4061669
(2-ethoxyphenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3442350
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
(2-ethoxyphenyl)-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4114598
(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4638818
2-naphthalen-2-yloxy-1-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 3633687
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4092743
(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4585995
1-(benzenesulfonyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazole
CID 2148737
[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3-fluorophenyl)methanone
CID 5236621

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 5176571) is (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is CCOc1ccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is LISLYTCBAPXUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-3-29-18-9-8-16(13-19(18)30-4-2)20(28)27-11-10-26-21(27)31-14-15-6-5-7-17(12-15)22(23,24)25/h5-9,12-13H,3-4,10-11,14H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 452.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 5176571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).