[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C25H30F3N3O3 — CID 58588638

About [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588638) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 58588638
• Molecular Formula: C25H30F3N3O3
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.22
• IUPAC Name: [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: Cc1c(OCCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
• InChI: InChI=1S/C25H30F3N3O3/c1-15-16(2)22(34-10-4-9-32)7-6-21(15)17(3)30-13-20-11-19(30)14-31(20)24(33)18-5-8-23(29-12-18)25(26,27)28/h5-8,12,17,19-20,32H,4,9-11,13-14H2,1-3H3/t17-,19+,20+/m0/s1
• InChIKey: UERQEGYEYNLWEK-DFQSSKMNSA-N
• XLogP: 4.14
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588638) is [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.

What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is UERQEGYEYNLWEK-DFQSSKMNSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-15-16(2)22(34-10-4-9-32)7-6-21(15)17(3)30-13-20-11-19(30)14-31(20)24(33)18-5-8-23(29-12-18)25(26,27)28/h5-8,12,17,19-20,32H,4,9-11,13-14H2,1-3H3/t17-,19+,20+/m0/s1.

What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

[(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 477.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-5-[(1S)-1-[4-(3-hydroxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58588638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).