2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

C22H25F3N4O — CID 51357936

IUPAC2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C
InChIInChI=1S/C22H25F3N4O/c1-14-12-29(13-20-27-21-18(28(20)2)5-4-9-26-21)10-8-16(14)17-7-6-15(22(23,24)25)11-19(17)30-3/h4-7,9,11,14,16H,8,10,12-13H2,1-3H3/t14-,16+/m0/s1
InChIKeyXTGROMAGIGWBCC-GOEBONIOSA-N
MW418.46 g/mol
LogP4.62
Rot. Bonds4

About 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine

2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 51357936) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID51357936
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C
InChIInChI=1S/C22H25F3N4O/c1-14-12-29(13-20-27-21-18(28(20)2)5-4-9-26-21)10-8-16(14)17-7-6-15(22(23,24)25)11-19(17)30-3/h4-7,9,11,14,16H,8,10,12-13H2,1-3H3/t14-,16+/m0/s1
InChIKeyXTGROMAGIGWBCC-GOEBONIOSA-N
XLogP4.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine 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 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 51357936) is 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is COc1cc(C(F)(F)F)ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C.
What is the InChIKey of 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is XTGROMAGIGWBCC-GOEBONIOSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-14-12-29(13-20-27-21-18(28(20)2)5-4-9-26-21)10-8-16(14)17-7-6-15(22(23,24)25)11-19(17)30-3/h4-7,9,11,14,16H,8,10,12-13H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 418.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 51357936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).