1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine

C19H23F3N4O4S — CID 144680460

IUPAC1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine
SMILESO=S(N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C19H23F3N4O4S/c20-19(21,22)31(27)26-9-7-25(8-10-26)15-1-3-16(4-2-15)28-12-17-13-29-18(30-17)11-24-6-5-23-14-24/h1-6,14,17-18H,7-13H2
InChIKeyOUBIZRFABNWILO-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.01
Rot. Bonds7

About 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine

1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine (PubChem CID 144680460) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine.

Molecular Properties

Compound Name1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine
PubChem CID144680460
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine
SMILESO=S(N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C19H23F3N4O4S/c20-19(21,22)31(27)26-9-7-25(8-10-26)15-1-3-16(4-2-15)28-12-17-13-29-18(30-17)11-24-6-5-23-14-24/h1-6,14,17-18H,7-13H2
InChIKeyOUBIZRFABNWILO-UHFFFAOYSA-N
XLogP2.01
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 144680469
1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide
CID 144680482
1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate
CID 144680480
1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 139229719
1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one
CID 145098558
1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 19813149
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 19813191
2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 54412867
1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 88596302
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
CID 54086158
1-imidazol-1-yl-3-(4-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 168513831
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine?
The IUPAC name of 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine (CID 144680460) is 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine.
What is the SMILES notation for 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine?
The canonical SMILES for 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine is O=S(N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine?
The InChIKey is OUBIZRFABNWILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4S/c20-19(21,22)31(27)26-9-7-25(8-10-26)15-1-3-16(4-2-15)28-12-17-13-29-18(30-17)11-24-6-5-23-14-24/h1-6,14,17-18H,7-13H2.
What are the key properties of 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine?
1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine has a molecular weight of 460.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(trifluoromethylsulfinyl)piperazine is sourced from PubChem (CID 144680460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).