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

C22H25F3N4 — CID 54580322

IUPAC2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2CC[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C2)nc2ncccc21
InChIInChI=1S/C22H25F3N4/c1-21(2)14-29(13-19-27-20-18(28(19)3)5-4-11-26-20)12-10-17(21)15-6-8-16(9-7-15)22(23,24)25/h4-9,11,17H,10,12-14H2,1-3H3/t17-/m0/s1
InChIKeyKHCXQMDIHQPUSZ-KRWDZBQOSA-N
MW402.46 g/mol
LogP5.00
Rot. Bonds3

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

2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (PubChem CID 54580322) has the molecular formula C22H25F3N4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
PubChem CID54580322
Molecular FormulaC22H25F3N4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
SMILESCn1c(CN2CC[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C2)nc2ncccc21
InChIInChI=1S/C22H25F3N4/c1-21(2)14-29(13-19-27-20-18(28(19)3)5-4-11-26-20)12-10-17(21)15-6-8-16(9-7-15)22(23,24)25/h4-9,11,17H,10,12-14H2,1-3H3/t17-/m0/s1
InChIKeyKHCXQMDIHQPUSZ-KRWDZBQOSA-N
XLogP5.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine (CID 54580322) is 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is Cn1c(CN2CC[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C2)nc2ncccc21.
What is the InChIKey of 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
The InChIKey is KHCXQMDIHQPUSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25F3N4/c1-21(2)14-29(13-19-27-20-18(28(19)3)5-4-11-26-20)12-10-17(21)15-6-8-16(9-7-15)22(23,24)25/h4-9,11,17H,10,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine?
2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine has a molecular weight of 402.46 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 54580322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).