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

C24H28F3N3O3 — CID 58588865

IUPAC[(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C24H28F3N3O3/c1-14-15(2)22(33-9-8-31)7-5-20(14)16(3)29-12-19-10-18(29)13-30(19)23(32)21-6-4-17(11-28-21)24(25,26)27/h4-7,11,16,18-19,31H,8-10,12-13H2,1-3H3/t16-,18+,19+/m0/s1
InChIKeyZFXAUOOWSITDIM-QXAKKESOSA-N
MW463.50 g/mol
LogP3.75
Rot. Bonds6

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

[(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588865) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588865
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCO)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C24H28F3N3O3/c1-14-15(2)22(33-9-8-31)7-5-20(14)16(3)29-12-19-10-18(29)13-30(19)23(32)21-6-4-17(11-28-21)24(25,26)27/h4-7,11,16,18-19,31H,8-10,12-13H2,1-3H3/t16-,18+,19+/m0/s1
InChIKeyZFXAUOOWSITDIM-QXAKKESOSA-N
XLogP3.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588865) is [(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCO)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-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is ZFXAUOOWSITDIM-QXAKKESOSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-14-15(2)22(33-9-8-31)7-5-20(14)16(3)29-12-19-10-18(29)13-30(19)23(32)21-6-4-17(11-28-21)24(25,26)27/h4-7,11,16,18-19,31H,8-10,12-13H2,1-3H3/t16-,18+,19+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 463.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-(2-hydroxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).