1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine

C21H23F3N4 — CID 51353704

IUPAC1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
SMILESC[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4/c1-14-12-28(13-19-26-20-18(27(19)2)4-3-10-25-20)11-9-17(14)15-5-7-16(8-6-15)21(22,23)24/h3-8,10,14,17H,9,11-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyIORJDNYKXIMYCK-PBHICJAKSA-N
MW388.44 g/mol
LogP4.61
Rot. Bonds3

About 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine

1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 51353704) has the molecular formula C21H23F3N4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID51353704
Molecular FormulaC21H23F3N4
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
SMILESC[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4/c1-14-12-28(13-19-26-20-18(27(19)2)4-3-10-25-20)11-9-17(14)15-5-7-16(8-6-15)21(22,23)24/h3-8,10,14,17H,9,11-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyIORJDNYKXIMYCK-PBHICJAKSA-N
XLogP4.61
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine (CID 51353704) is 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine is C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is IORJDNYKXIMYCK-PBHICJAKSA-N. The full InChI is InChI=1S/C21H23F3N4/c1-14-12-28(13-19-26-20-18(27(19)2)4-3-10-25-20)11-9-17(14)15-5-7-16(8-6-15)21(22,23)24/h3-8,10,14,17H,9,11-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine?
1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 388.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 51353704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).