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

C22H24F3N3O2 — CID 58588746

IUPAC[(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C22H24F3N3O2/c1-12-13(2)20(29)7-5-18(12)14(3)27-10-17-8-16(27)11-28(17)21(30)19-6-4-15(9-26-19)22(23,24)25/h4-7,9,14,16-17,29H,8,10-11H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeySWDKWIANXVRPIV-USXIJHARSA-N
MW419.45 g/mol
LogP4.08
Rot. Bonds3

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

[(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588746) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588746
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name[(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C22H24F3N3O2/c1-12-13(2)20(29)7-5-18(12)14(3)27-10-17-8-16(27)11-28(17)21(30)19-6-4-15(9-26-19)22(23,24)25/h4-7,9,14,16-17,29H,8,10-11H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeySWDKWIANXVRPIV-USXIJHARSA-N
XLogP4.08
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588746) is [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is SWDKWIANXVRPIV-USXIJHARSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-12-13(2)20(29)7-5-18(12)14(3)27-10-17-8-16(27)11-28(17)21(30)19-6-4-15(9-26-19)22(23,24)25/h4-7,9,14,16-17,29H,8,10-11H2,1-3H3/t14-,16+,17+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 419.45 g/mol, XLogP of 4.08, 3 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-(4-hydroxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).