[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C28H34F3N3O3 — CID 91036233

IUPAC[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C28H34F3N3O3/c1-17-18(2)25(37-16-20-8-10-36-11-9-20)6-5-24(17)19(3)33-14-23-12-22(33)15-34(23)27(35)21-4-7-26(32-13-21)28(29,30)31/h4-7,13,19-20,22-23H,8-12,14-16H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyICUXRWIYNAQYQZ-VJBMBRPKSA-N
MW517.59 g/mol
LogP5.18
Rot. Bonds6

About [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 91036233) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID91036233
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C28H34F3N3O3/c1-17-18(2)25(37-16-20-8-10-36-11-9-20)6-5-24(17)19(3)33-14-23-12-22(33)15-34(23)27(35)21-4-7-26(32-13-21)28(29,30)31/h4-7,13,19-20,22-23H,8-12,14-16H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyICUXRWIYNAQYQZ-VJBMBRPKSA-N
XLogP5.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]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 [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 91036233) is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCC2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ICUXRWIYNAQYQZ-VJBMBRPKSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-17-18(2)25(37-16-20-8-10-36-11-9-20)6-5-24(17)19(3)33-14-23-12-22(33)15-34(23)27(35)21-4-7-26(32-13-21)28(29,30)31/h4-7,13,19-20,22-23H,8-12,14-16H2,1-3H3/t19-,22-,23-/m0/s1.
What are the key properties of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 517.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxan-4-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 91036233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).