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

C21H22F4N4 — CID 51354017

IUPAC2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESC[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H22F4N4/c1-13-11-29(12-19-27-20-18(28(19)2)4-3-8-26-20)9-7-15(13)16-6-5-14(10-17(16)22)21(23,24)25/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyFVYBXACUKLZYDM-HIFRSBDPSA-N
MW406.43 g/mol
LogP4.75
Rot. Bonds3

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

2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 51354017) has the molecular formula C21H22F4N4 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID51354017
Molecular FormulaC21H22F4N4
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESC[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H22F4N4/c1-13-11-29(12-19-27-20-18(28(19)2)4-3-8-26-20)9-7-15(13)16-6-5-14(10-17(16)22)21(23,24)25/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyFVYBXACUKLZYDM-HIFRSBDPSA-N
XLogP4.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 51354017) is 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is FVYBXACUKLZYDM-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H22F4N4/c1-13-11-29(12-19-27-20-18(28(19)2)4-3-8-26-20)9-7-15(13)16-6-5-14(10-17(16)22)21(23,24)25/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 406.43 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 51354017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).