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

C50H62F6N8O4 — CID 159481869

IUPAC[(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OC[C@@H](C)N)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.Cc1c(OC[C@H](C)N)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/2C25H31F3N4O2/c2*1-14(29)13-34-23-8-6-21(15(2)16(23)3)17(4)31-11-20-9-19(31)12-32(20)24(33)22-7-5-18(10-30-22)25(26,27)28/h2*5-8,10,14,17,19-20H,9,11-13,29H2,1-4H3/t14-,17+,19+,20+;14-,17-,19-,20-/m10/s1
InChIKeyLXCHVNDSDVHFAQ-JAMZEMCTSA-N
MW953.09 g/mol
LogP8.21
Rot. Bonds12

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

[(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 159481869) has the molecular formula C50H62F6N8O4 and a molecular weight of 953.09 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID159481869
Molecular FormulaC50H62F6N8O4
Molecular Weight953.09 g/mol
Exact Mass952.48
IUPAC Name[(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OC[C@@H](C)N)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.Cc1c(OC[C@H](C)N)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/2C25H31F3N4O2/c2*1-14(29)13-34-23-8-6-21(15(2)16(23)3)17(4)31-11-20-9-19(31)12-32(20)24(33)22-7-5-18(10-30-22)25(26,27)28/h2*5-8,10,14,17,19-20H,9,11-13,29H2,1-4H3/t14-,17+,19+,20+;14-,17-,19-,20-/m10/s1
InChIKeyLXCHVNDSDVHFAQ-JAMZEMCTSA-N
XLogP8.21
TPSA143.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.09
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588642
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588658
[(1R,4R)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588717
[(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588725
[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588785
[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588809
[(1R,4R)-5-[(1S)-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588822
[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 58588846
[(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
[(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588873
[(6R,9aS)-6-[2,3-dimethyl-4-[2-(methylamino)ethoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 58588881
[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 58588887

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 159481869) is [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OC[C@@H](C)N)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.Cc1c(OC[C@H](C)N)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is LXCHVNDSDVHFAQ-JAMZEMCTSA-N. The full InChI is InChI=1S/2C25H31F3N4O2/c2*1-14(29)13-34-23-8-6-21(15(2)16(23)3)17(4)31-11-20-9-19(31)12-32(20)24(33)22-7-5-18(10-30-22)25(26,27)28/h2*5-8,10,14,17,19-20H,9,11-13,29H2,1-4H3/t14-,17+,19+,20+;14-,17-,19-,20-/m10/s1.
What are the key properties of [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 953.09 g/mol, XLogP of 8.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1S)-1-[4-[(2R)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 159481869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).