4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole

C21H20F3N3O2 — CID 163686965

IUPAC4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole
SMILESFC(F)(F)c1ncccc1-c1noc(C2CC2)c1CO[C@H]1C2CC3CC=C(N3)C21
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)20-12(2-1-7-25-20)17-14(18(29-27-17)10-3-4-10)9-28-19-13-8-11-5-6-15(26-11)16(13)19/h1-2,6-7,10-11,13,16,19,26H,3-5,8-9H2/t11?,13?,16?,19-/m0/s1
InChIKeyJPRLIOAYOIBFQP-MSXMFIIVSA-N
MW403.40 g/mol
LogP4.41
Rot. Bonds5

About 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole

4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole (PubChem CID 163686965) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole
PubChem CID163686965
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole
SMILESFC(F)(F)c1ncccc1-c1noc(C2CC2)c1CO[C@H]1C2CC3CC=C(N3)C21
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)20-12(2-1-7-25-20)17-14(18(29-27-17)10-3-4-10)9-28-19-13-8-11-5-6-15(26-11)16(13)19/h1-2,6-7,10-11,13,16,19,26H,3-5,8-9H2/t11?,13?,16?,19-/m0/s1
InChIKeyJPRLIOAYOIBFQP-MSXMFIIVSA-N
XLogP4.41
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole with MolForge

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Related Compounds

4-[[(5S)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-(2-methyl-3-pyridinyl)-1,2-oxazole
CID 118421652
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155401450
5-cyclopropyl-4-[[(3S,5S,7S)-5-tricyclo[5.2.1.03,9]decanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 167152008
4-(8-azabicyclo[3.2.1]octan-3-yloxymethyl)-5-cyclopropyl-3-(2,3-difluorophenyl)-1,2-oxazole
CID 67983724
4-[[(3aS,4R)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 137401835
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
cis-(1R,3S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclopentan-1-amine
CID 139407011
4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclohexan-1-one
CID 121410994
5-cyclopropyl-3-(2,3-difluorophenyl)-4-[[(6R)-6-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-1,2-oxazole
CID 130283153
5-cyclopropyl-4-[(6-methyl-3-bicyclo[3.2.1]octanyl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 130282303
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 146540960

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
The IUPAC name of 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole (CID 163686965) is 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole.
What is the SMILES notation for 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
The canonical SMILES for 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole is FC(F)(F)c1ncccc1-c1noc(C2CC2)c1CO[C@H]1C2CC3CC=C(N3)C21.
What is the InChIKey of 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
The InChIKey is JPRLIOAYOIBFQP-MSXMFIIVSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)20-12(2-1-7-25-20)17-14(18(29-27-17)10-3-4-10)9-28-19-13-8-11-5-6-15(26-11)16(13)19/h1-2,6-7,10-11,13,16,19,26H,3-5,8-9H2/t11?,13?,16?,19-/m0/s1.
What are the key properties of 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole?
4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole has a molecular weight of 403.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-9-azatricyclo[4.2.1.02,4]non-1(8)-en-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole is sourced from PubChem (CID 163686965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).