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

C20H20F3N3O3 — CID 110211641

IUPAC(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ncc(C(=O)N2C3CCC(C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H20F3N3O3/c1-28-19-24-9-13(10-25-19)18(27)26-15-6-5-12(7-15)17(26)11-29-16-4-2-3-14(8-16)20(21,22)23/h2-4,8-10,12,15,17H,5-7,11H2,1H3/t12?,15?,17-/m1/s1
InChIKeyXDDNYKIIJYCEDC-MWHAMWOXSA-N
MW407.39 g/mol
LogP3.58
Rot. Bonds5

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

(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 110211641) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID110211641
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ncc(C(=O)N2C3CCC(C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H20F3N3O3/c1-28-19-24-9-13(10-25-19)18(27)26-15-6-5-12(7-15)17(26)11-29-16-4-2-3-14(8-16)20(21,22)23/h2-4,8-10,12,15,17H,5-7,11H2,1H3/t12?,15?,17-/m1/s1
InChIKeyXDDNYKIIJYCEDC-MWHAMWOXSA-N
XLogP3.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methylpyrazin-2-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211637
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142
(1R,3R,4R)-2-(1H-imidazol-2-ylmethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptane
CID 98057256
cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211728
[(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
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 63762528
[(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
(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98057409
[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406705

Frequently Asked Questions

What is the IUPAC name of (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 110211641) is (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ncc(C(=O)N2C3CCC(C3)[C@H]2COc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is XDDNYKIIJYCEDC-MWHAMWOXSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-28-19-24-9-13(10-25-19)18(27)26-15-6-5-12(7-15)17(26)11-29-16-4-2-3-14(8-16)20(21,22)23/h2-4,8-10,12,15,17H,5-7,11H2,1H3/t12?,15?,17-/m1/s1.
What are the key properties of (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 407.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 110211641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).