(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

C20H22F3N3O6 — CID 155865414

IUPAC(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(24-12-20-13)17(22)21-7-4-18(11-21)8-15(10-25-18)23-9-14-2-5-19-6-3-14;3-2(4,5)1(6)7/h2-3,5-6,12,15H,4,7-11H2,1H3;(H,6,7)/t15-,18+;/m1./s1
InChIKeyJAIDBAHJNAATMG-CFILVAQYSA-N
MW457.41 g/mol
LogP2.60
Rot. Bonds4

About (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865414) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155865414
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(24-12-20-13)17(22)21-7-4-18(11-21)8-15(10-25-18)23-9-14-2-5-19-6-3-14;3-2(4,5)1(6)7/h2-3,5-6,12,15H,4,7-11H2,1H3;(H,6,7)/t15-,18+;/m1./s1
InChIKeyJAIDBAHJNAATMG-CFILVAQYSA-N
XLogP2.60
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833164
2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843197
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846144
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419525
(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835478
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419526
(4-methyl-1,3-oxazol-5-yl)-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419782
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945
1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-thiophen-2-ylethanone
CID 97420030

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155865414) is (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ncoc1C(=O)N1CC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JAIDBAHJNAATMG-CFILVAQYSA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(24-12-20-13)17(22)21-7-4-18(11-21)8-15(10-25-18)23-9-14-2-5-19-6-3-14;3-2(4,5)1(6)7/h2-3,5-6,12,15H,4,7-11H2,1H3;(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).