[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C48H54F6N4O4 — CID 160691238

About [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 160691238) has the molecular formula C48H54F6N4O4 and a molecular weight of 864.97 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 160691238
• Molecular Formula: C48H54F6N4O4
• Molecular Weight: 864.97 g/mol
• Exact Mass: 864.40
• IUPAC Name: [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C.COc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
• InChI: InChI=1S/2C24H27F3N2O2/c2*1-14-15(2)22(31-4)10-9-21(14)16(3)28-12-20-11-19(28)13-29(20)23(30)17-5-7-18(8-6-17)24(25,26)27/h2*5-10,16,19-20H,11-13H2,1-4H3/t2*16-,19-,20-/m00/s1
• InChIKey: RPKUSPXATRZRIC-HGOGYANZSA-N
• XLogP: 9.98
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.97
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 160691238) is [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C.COc1ccc([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 [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is RPKUSPXATRZRIC-HGOGYANZSA-N. The full InChI is InChI=1S/2C24H27F3N2O2/c2*1-14-15(2)22(31-4)10-9-21(14)16(3)28-12-20-11-19(28)13-29(20)23(30)17-5-7-18(8-6-17)24(25,26)27/h2*5-10,16,19-20H,11-13H2,1-4H3/t2*16-,19-,20-/m00/s1.

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

[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 864.97 g/mol, XLogP of 9.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 160691238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).