2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide

C26H31F3N4O3 — CID 58588895

About 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide

2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 58588895) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide
• PubChem CID: 58588895
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide
• SMILES: Cc1c(OCC(=O)N(C)C)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
• InChI: InChI=1S/C26H31F3N4O3/c1-15-16(2)22(36-14-24(34)31(4)5)8-7-21(15)17(3)32-12-20-10-19(32)13-33(20)25(35)18-6-9-23(30-11-18)26(27,28)29/h6-9,11,17,19-20H,10,12-14H2,1-5H3/t17-,19+,20+/m0/s1
• InChIKey: BOSBCNHJGLMVMJ-DFQSSKMNSA-N
• XLogP: 3.84
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide?

The IUPAC name of 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide (CID 58588895) is 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide?

The canonical SMILES for 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide is Cc1c(OCC(=O)N(C)C)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.

What is the InChIKey of 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide?

The InChIKey is BOSBCNHJGLMVMJ-DFQSSKMNSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-15-16(2)22(36-14-24(34)31(4)5)8-7-21(15)17(3)32-12-20-10-19(32)13-33(20)25(35)18-6-9-23(30-11-18)26(27,28)29/h6-9,11,17,19-20H,10,12-14H2,1-5H3/t17-,19+,20+/m0/s1.

What are the key properties of 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide?

2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 504.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 58588895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).