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

C24H27F3N2O2 — CID 10203094

IUPAC[(1S,4S)-5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C(C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C24H27F3N2O2/c1-14-15(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/h5-10,16,19-20H,11-13H2,1-4H3/t16?,19-,20-/m0/s1
InChIKeyRUIQIFFGMHFAFS-RFFXKOPCSA-N
MW432.49 g/mol
LogP4.99
Rot. Bonds4

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

[(1S,4S)-5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 10203094) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is [(1S,4S)-5-[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-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID10203094
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name[(1S,4S)-5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C(C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C24H27F3N2O2/c1-14-15(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/h5-10,16,19-20H,11-13H2,1-4H3/t16?,19-,20-/m0/s1
InChIKeyRUIQIFFGMHFAFS-RFFXKOPCSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[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-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 10203094) is [(1S,4S)-5-[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-[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-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(C(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-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is RUIQIFFGMHFAFS-RFFXKOPCSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-14-15(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/h5-10,16,19-20H,11-13H2,1-4H3/t16?,19-,20-/m0/s1.
What are the key properties of [(1S,4S)-5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1S,4S)-5-[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 432.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[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 10203094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).