acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole

C21H25F3N2O2S — CID 142959221

IUPACacetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole
SMILESC#C.C/C=C\C=C/C(C)c1nc(CF)cn1-c1ccc(S(C)(=O)=O)cc1.FCF
InChIInChI=1S/C18H21FN2O2S.C2H2.CH2F2/c1-4-5-6-7-14(2)18-20-15(12-19)13-21(18)16-8-10-17(11-9-16)24(3,22)23;1-2;2-1-3/h4-11,13-14H,12H2,1-3H3;1-2H;1H2/b5-4-,7-6-;;
InChIKeyLATYJTKDHIQFER-FCVIEVJZSA-N
MW426.50 g/mol
LogP5.11
Rot. Bonds6

About acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole

acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole (PubChem CID 142959221) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole.

Molecular Properties

Compound Nameacetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole
PubChem CID142959221
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Nameacetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole
SMILESC#C.C/C=C\C=C/C(C)c1nc(CF)cn1-c1ccc(S(C)(=O)=O)cc1.FCF
InChIInChI=1S/C18H21FN2O2S.C2H2.CH2F2/c1-4-5-6-7-14(2)18-20-15(12-19)13-21(18)16-8-10-17(11-9-16)24(3,22)23;1-2;2-1-3/h4-11,13-14H,12H2,1-3H3;1-2H;1H2/b5-4-,7-6-;;
InChIKeyLATYJTKDHIQFER-FCVIEVJZSA-N
XLogP5.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole?
The IUPAC name of acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole (CID 142959221) is acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole.
What is the SMILES notation for acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole?
The canonical SMILES for acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole is C#C.C/C=C\C=C/C(C)c1nc(CF)cn1-c1ccc(S(C)(=O)=O)cc1.FCF.
What is the InChIKey of acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole?
The InChIKey is LATYJTKDHIQFER-FCVIEVJZSA-N. The full InChI is InChI=1S/C18H21FN2O2S.C2H2.CH2F2/c1-4-5-6-7-14(2)18-20-15(12-19)13-21(18)16-8-10-17(11-9-16)24(3,22)23;1-2;2-1-3/h4-11,13-14H,12H2,1-3H3;1-2H;1H2/b5-4-,7-6-;;.
What are the key properties of acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole?
acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole has a molecular weight of 426.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole is sourced from PubChem (CID 142959221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).