1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O6 — CID 118745715

IUPAC1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCOCC12CCN(Cc1ccn(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2.2C2HF3O2/c1-18-6-3-15(17-18)13-19-7-4-16(5-8-19)14-22-12-10-20(16)9-11-21-2;2*3-2(4,5)1(6)7/h3,6H,4-5,7-14H2,1-2H3;2*(H,6,7)
InChIKeyBWGQFAZPFRDASE-UHFFFAOYSA-N
MW536.47 g/mol
LogP2.00
Rot. Bonds5

About 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745715) has the molecular formula C20H30F6N4O6 and a molecular weight of 536.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745715
Molecular FormulaC20H30F6N4O6
Molecular Weight536.47 g/mol
Exact Mass536.21
IUPAC Name1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCOCC12CCN(Cc1ccn(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2.2C2HF3O2/c1-18-6-3-15(17-18)13-19-7-4-16(5-8-19)14-22-12-10-20(16)9-11-21-2;2*3-2(4,5)1(6)7/h3,6H,4-5,7-14H2,1-2H3;2*(H,6,7)
InChIKeyBWGQFAZPFRDASE-UHFFFAOYSA-N
XLogP2.00
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745715) is 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCOCC12CCN(Cc1ccn(C)n1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BWGQFAZPFRDASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.2C2HF3O2/c1-18-6-3-15(17-18)13-19-7-4-16(5-8-19)14-22-12-10-20(16)9-11-21-2;2*3-2(4,5)1(6)7/h3,6H,4-5,7-14H2,1-2H3;2*(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.47 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-9-[(1-methylpyrazol-3-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).