3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O6 — CID 118745625

IUPAC3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2(CC1)CC(Oc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.2C2HF3O2/c1-14-18(15(2)24-21-14)13-22-8-5-19(6-9-22)10-17(11-19)23-16-4-3-7-20-12-16;2*3-2(4,5)1(6)7/h3-4,7,12,17H,5-6,8-11,13H2,1-2H3;2*(H,6,7)
InChIKeyLIMQIYJTQQIMBA-UHFFFAOYSA-N
MW555.47 g/mol
LogP4.78
Rot. Bonds4

About 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745625) has the molecular formula C23H27F6N3O6 and a molecular weight of 555.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745625
Molecular FormulaC23H27F6N3O6
Molecular Weight555.47 g/mol
Exact Mass555.18
IUPAC Name3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2(CC1)CC(Oc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.2C2HF3O2/c1-14-18(15(2)24-21-14)13-22-8-5-19(6-9-22)10-17(11-19)23-16-4-3-7-20-12-16;2*3-2(4,5)1(6)7/h3-4,7,12,17H,5-6,8-11,13H2,1-2H3;2*(H,6,7)
InChIKeyLIMQIYJTQQIMBA-UHFFFAOYSA-N
XLogP4.78
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

US10858373, Example 53
CID 135238477
cis-(1S,2R)-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol
CID 75367885
(3R,5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97419576
3,5-Dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole
CID 97451290
oxan-4-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 97520180
8-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 118742489
5-Methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
CID 172433943
5-Methyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
CID 172434424
(5-Phenyl-1,2-oxazol-3-yl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 60157901
2-(3,5-Dimethylisoxazol-4-yl)-1-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)ethanone
CID 71798772
3-({1-[(3-Methylisoxazol-5-yl)methyl]piperidin-4-yl}oxy)pyridine
CID 77094813
8-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742488

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 118745625) is 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC2(CC1)CC(Oc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LIMQIYJTQQIMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.2C2HF3O2/c1-14-18(15(2)24-21-14)13-22-8-5-19(6-9-22)10-17(11-19)23-16-4-3-7-20-12-16;2*3-2(4,5)1(6)7/h3-4,7,12,17H,5-6,8-11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(2-pyridin-3-yloxy-7-azaspiro[3.5]nonan-7-yl)methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).