3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide

C21H22FN3OS — CID 72880915

IUPAC3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
SMILESCSc1ncc(CNC(=O)CC(c2ccccc2)c2ccccc2F)n1C
InChIInChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)
InChIKeyPIHJDNXDFXWXBI-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.12
Rot. Bonds7

About 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide

3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide (PubChem CID 72880915) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
PubChem CID72880915
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide
SMILESCSc1ncc(CNC(=O)CC(c2ccccc2)c2ccccc2F)n1C
InChIInChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)
InChIKeyPIHJDNXDFXWXBI-UHFFFAOYSA-N
XLogP4.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
The IUPAC name of 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide (CID 72880915) is 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide is CSc1ncc(CNC(=O)CC(c2ccccc2)c2ccccc2F)n1C.
What is the InChIKey of 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
The InChIKey is PIHJDNXDFXWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-25-16(14-24-21(25)27-2)13-23-20(26)12-18(15-8-4-3-5-9-15)17-10-6-7-11-19(17)22/h3-11,14,18H,12-13H2,1-2H3,(H,23,26).
What are the key properties of 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide?
3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide has a molecular weight of 383.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 72880915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).