9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O6 — CID 118746096

IUPAC9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-15-17(16(2)25-21-15)13-22-9-6-19(7-10-22)14-23(11-12-24-19)18-5-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-14H2,1-2H3;2*(H,6,7)
InChIKeySPTOHRWRQNRETD-UHFFFAOYSA-N
MW570.49 g/mol
LogP3.82
Rot. Bonds3

About 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746096) has the molecular formula C23H28F6N4O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746096
Molecular FormulaC23H28F6N4O6
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC Name9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.2C2HF3O2/c1-15-17(16(2)25-21-15)13-22-9-6-19(7-10-22)14-23(11-12-24-19)18-5-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-14H2,1-2H3;2*(H,6,7)
InChIKeySPTOHRWRQNRETD-UHFFFAOYSA-N
XLogP3.82
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746096) is 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC2(CC1)CN(c1ccccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SPTOHRWRQNRETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.2C2HF3O2/c1-15-17(16(2)25-21-15)13-22-9-6-19(7-10-22)14-23(11-12-24-19)18-5-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-5,8H,6-7,9-14H2,1-2H3;2*(H,6,7).
What are the key properties of 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).