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

C26H32F3N3O3 — CID 58588773

IUPAC[(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC[C@@H](C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C26H32F3N3O3/c1-15(33)9-10-35-23-7-6-22(16(2)17(23)3)18(4)31-13-21-11-20(31)14-32(21)25(34)19-5-8-24(30-12-19)26(27,28)29/h5-8,12,15,18,20-21,33H,9-11,13-14H2,1-4H3/t15-,18+,20-,21-/m1/s1
InChIKeyPLSCJXSXAMRTFK-NSGGIEJNSA-N
MW491.55 g/mol
LogP4.53
Rot. Bonds7

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

[(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588773) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-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-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588773
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC[C@@H](C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C26H32F3N3O3/c1-15(33)9-10-35-23-7-6-22(16(2)17(23)3)18(4)31-13-21-11-20(31)14-32(21)25(34)19-5-8-24(30-12-19)26(27,28)29/h5-8,12,15,18,20-21,33H,9-11,13-14H2,1-4H3/t15-,18+,20-,21-/m1/s1
InChIKeyPLSCJXSXAMRTFK-NSGGIEJNSA-N
XLogP4.53
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-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-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588773) is [(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-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-[(3R)-3-hydroxybutoxy]-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-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCC[C@@H](C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is PLSCJXSXAMRTFK-NSGGIEJNSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-15(33)9-10-35-23-7-6-22(16(2)17(23)3)18(4)31-13-21-11-20(31)14-32(21)25(34)19-5-8-24(30-12-19)26(27,28)29/h5-8,12,15,18,20-21,33H,9-11,13-14H2,1-4H3/t15-,18+,20-,21-/m1/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 491.55 g/mol, XLogP of 4.53, 7 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-[(3R)-3-hydroxybutoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58588773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).