6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C28H29F3N6O2 — CID 46842581

About 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 46842581) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 46842581
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H29F3N6O2/c1-17-21(18(2)39-35-17)15-37-9-6-19(7-10-37)8-11-38-26-5-4-20(12-22(26)28(29,30)31)23-13-25-27(24(14-32)34-23)33-16-36(25)3/h4-5,12-13,16,19H,6-11,15H2,1-3H3
• InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 93.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 46842581) is 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1.

What is the InChIKey of 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is LJJZYTHITLGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-17-21(18(2)39-35-17)15-37-9-6-19(7-10-37)8-11-38-26-5-4-20(12-22(26)28(29,30)31)23-13-25-27(24(14-32)34-23)33-16-36(25)3/h4-5,12-13,16,19H,6-11,15H2,1-3H3.

What are the key properties of 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 538.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 46842581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).