[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H36F3N3O2 — CID 58589258

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCNCCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C28H36F3N3O2/c1-18-19(2)26(36-14-6-5-13-32-4)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31/h7-12,20,23-24,32H,5-6,13-17H2,1-4H3/t20-,23+,24+/m0/s1
InChIKeyYHMIYJHISZAKOP-TUACAJSNSA-N
MW503.61 g/mol
LogP5.36
Rot. Bonds9

About [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58589258) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58589258
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCNCCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C28H36F3N3O2/c1-18-19(2)26(36-14-6-5-13-32-4)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31/h7-12,20,23-24,32H,5-6,13-17H2,1-4H3/t20-,23+,24+/m0/s1
InChIKeyYHMIYJHISZAKOP-TUACAJSNSA-N
XLogP5.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58589258) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is CNCCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YHMIYJHISZAKOP-TUACAJSNSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-18-19(2)26(36-14-6-5-13-32-4)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31/h7-12,20,23-24,32H,5-6,13-17H2,1-4H3/t20-,23+,24+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 503.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58589258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).