2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine

C24H21F3N2O2S — CID 46226434

IUPAC2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C24H21F3N2O2S/c1-3-21-22(29-12-6-11-20(23(29)28-21)24(25,26)27)18-9-4-7-16(14-18)13-17-8-5-10-19(15-17)32(2,30)31/h4-12,14-15H,3,13H2,1-2H3
InChIKeyYVLZLCWGCDOOAT-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.58
Rot. Bonds5

About 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine

2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 46226434) has the molecular formula C24H21F3N2O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID46226434
Molecular FormulaC24H21F3N2O2S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C24H21F3N2O2S/c1-3-21-22(29-12-6-11-20(23(29)28-21)24(25,26)27)18-9-4-7-16(14-18)13-17-8-5-10-19(15-17)32(2,30)31/h4-12,14-15H,3,13H2,1-2H3
InChIKeyYVLZLCWGCDOOAT-UHFFFAOYSA-N
XLogP5.58
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 46226434) is 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine is CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is YVLZLCWGCDOOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S/c1-3-21-22(29-12-6-11-20(23(29)28-21)24(25,26)27)18-9-4-7-16(14-18)13-17-8-5-10-19(15-17)32(2,30)31/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine?
2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 458.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-[(3-methylsulfonylphenyl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 46226434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).