(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H20F3N3O2 — CID 110211637

IUPAC(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2C3CCC(C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H20F3N3O2/c1-12-9-25-17(10-24-12)19(27)26-15-6-5-13(7-15)18(26)11-28-16-4-2-3-14(8-16)20(21,22)23/h2-4,8-10,13,15,18H,5-7,11H2,1H3/t13?,15?,18-/m1/s1
InChIKeyKRJLJPUJKHBOMI-LEHRNKBSSA-N
MW391.39 g/mol
LogP3.88
Rot. Bonds4

About (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 110211637) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID110211637
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(C(=O)N2C3CCC(C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H20F3N3O2/c1-12-9-25-17(10-24-12)19(27)26-15-6-5-13(7-15)18(26)11-28-16-4-2-3-14(8-16)20(21,22)23/h2-4,8-10,13,15,18H,5-7,11H2,1H3/t13?,15?,18-/m1/s1
InChIKeyKRJLJPUJKHBOMI-LEHRNKBSSA-N
XLogP3.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211641
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane
CID 98057256
3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610420
[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 56722009
[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211700
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 110211675
1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110211602
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 110211637) is (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cnc(C(=O)N2C3CCC(C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is KRJLJPUJKHBOMI-LEHRNKBSSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-12-9-25-17(10-24-12)19(27)26-15-6-5-13(7-15)18(26)11-28-16-4-2-3-14(8-16)20(21,22)23/h2-4,8-10,13,15,18H,5-7,11H2,1H3/t13?,15?,18-/m1/s1.
What are the key properties of (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 391.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 110211637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).