1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine

C22H26FN3O2S — CID 42596199

IUPAC1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine
SMILESCN(Cc1ccc(F)cc1)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1
InChIInChI=1S/C22H26FN3O2S/c1-25(16-19-10-12-20(23)13-11-19)17-21-15-24-22(29(2,27)28)26(21)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14,16-17H2,1-2H3
InChIKeyYWBRXUJSMBKVML-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.69
Rot. Bonds9

About 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine

1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine (PubChem CID 42596199) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine
PubChem CID42596199
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine
SMILESCN(Cc1ccc(F)cc1)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1
InChIInChI=1S/C22H26FN3O2S/c1-25(16-19-10-12-20(23)13-11-19)17-21-15-24-22(29(2,27)28)26(21)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14,16-17H2,1-2H3
InChIKeyYWBRXUJSMBKVML-UHFFFAOYSA-N
XLogP3.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine (CID 42596199) is 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine is CN(Cc1ccc(F)cc1)Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine?
The InChIKey is YWBRXUJSMBKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-25(16-19-10-12-20(23)13-11-19)17-21-15-24-22(29(2,27)28)26(21)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14,16-17H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine?
1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine has a molecular weight of 415.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-N-[[2-methylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 42596199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).