3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

C17H16F3N3O4 — CID 176989644

IUPAC3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CCC2CC2C1
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)27-14-2-1-12(6-21-14)25-9-15-22-13(8-26-15)16(24)23-4-3-10-5-11(10)7-23/h1-2,6,8,10-11H,3-5,7,9H2
InChIKeyJEDULNJZPOSHBD-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.03
Rot. Bonds5

About 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 176989644) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
PubChem CID176989644
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CCC2CC2C1
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)27-14-2-1-12(6-21-14)25-9-15-22-13(8-26-15)16(24)23-4-3-10-5-11(10)7-23/h1-2,6,8,10-11H,3-5,7,9H2
InChIKeyJEDULNJZPOSHBD-UHFFFAOYSA-N
XLogP3.03
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989676
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989419
[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989714
methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989472
[2-[[6-(difluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 176989658
(3-fluoropyrrolidin-1-yl)-[2-[[4-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989638
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 25446692
N-[(3R)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 97147508
N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 97147507
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
(3-methoxypiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45200891
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 95214399

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (CID 176989644) is 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CCC2CC2C1.
What is the InChIKey of 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is JEDULNJZPOSHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-17(19,20)27-14-2-1-12(6-21-14)25-9-15-22-13(8-26-15)16(24)23-4-3-10-5-11(10)7-23/h1-2,6,8,10-11H,3-5,7,9H2.
What are the key properties of 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 383.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 176989644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).