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

C24H28F3N3O2 — CID 58589019

IUPAC[(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c(C)c1C
InChIInChI=1S/C24H28F3N3O2/c1-5-32-21-8-7-20(14(2)15(21)3)16(4)29-12-19-10-18(29)13-30(19)23(31)17-6-9-22(28-11-17)24(25,26)27/h6-9,11,16,18-19H,5,10,12-13H2,1-4H3/t16-,18+,19+/m0/s1
InChIKeyNEGJKYUKYSOQKW-QXAKKESOSA-N
MW447.50 g/mol
LogP4.78
Rot. Bonds5

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

[(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58589019) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-(4-ethoxy-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-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58589019
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name[(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c(C)c1C
InChIInChI=1S/C24H28F3N3O2/c1-5-32-21-8-7-20(14(2)15(21)3)16(4)29-12-19-10-18(29)13-30(19)23(31)17-6-9-22(28-11-17)24(25,26)27/h6-9,11,16,18-19H,5,10,12-13H2,1-4H3/t16-,18+,19+/m0/s1
InChIKeyNEGJKYUKYSOQKW-QXAKKESOSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]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-(4-ethoxy-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-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58589019) is [(1R,4R)-5-[(1S)-1-(4-ethoxy-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-ethoxy-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-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is CCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is NEGJKYUKYSOQKW-QXAKKESOSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-5-32-21-8-7-20(14(2)15(21)3)16(4)29-12-19-10-18(29)13-30(19)23(31)17-6-9-22(28-11-17)24(25,26)27/h6-9,11,16,18-19H,5,10,12-13H2,1-4H3/t16-,18+,19+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 447.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-(4-ethoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58589019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).