(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O7 — CID 127023205

IUPAC(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.2C2HF3O2/c1-14-17(15(2)25-21-14)11-22-9-5-7-19(13-22)10-16(12-23-19)24-18-6-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-4,6,8,16H,5,7,9-13H2,1-2H3;2*(H,6,7)/t16-,19+;;/m1../s1
InChIKeyRPOMCGWDLYIYJX-GNQKOLAMSA-N
MW571.47 g/mol
LogP4.16
Rot. Bonds4

About (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023205) has the molecular formula C23H27F6N3O7 and a molecular weight of 571.47 g/mol. Its IUPAC name is (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023205
Molecular FormulaC23H27F6N3O7
Molecular Weight571.47 g/mol
Exact Mass571.18
IUPAC Name(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.2C2HF3O2/c1-14-17(15(2)25-21-14)11-22-9-5-7-19(13-22)10-16(12-23-19)24-18-6-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-4,6,8,16H,5,7,9-13H2,1-2H3;2*(H,6,7)/t16-,19+;;/m1../s1
InChIKeyRPOMCGWDLYIYJX-GNQKOLAMSA-N
XLogP4.16
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 127023205) is (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC[C@]2(C[C@@H](Oc3ccccn3)CO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RPOMCGWDLYIYJX-GNQKOLAMSA-N. The full InChI is InChI=1S/C19H25N3O3.2C2HF3O2/c1-14-17(15(2)25-21-14)11-22-9-5-7-19(13-22)10-16(12-23-19)24-18-6-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-4,6,8,16H,5,7,9-13H2,1-2H3;2*(H,6,7)/t16-,19+;;/m1../s1.
What are the key properties of (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).