4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O6 — CID 155825291

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CN(Cc3cnn(C)c3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2.2C2HF3O2/c1-14(2)20-5-6-21-13-16(12-20)11-19(4-7-22-16)10-15-8-17-18(3)9-15;2*3-2(4,5)1(6)7/h8-9,14H,4-7,10-13H2,1-3H3;2*(H,6,7)
InChIKeyQWXFVQBRHVZOHG-UHFFFAOYSA-N
MW536.47 g/mol
LogP2.00
Rot. Bonds3

About 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825291) has the molecular formula C20H30F6N4O6 and a molecular weight of 536.47 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825291
Molecular FormulaC20H30F6N4O6
Molecular Weight536.47 g/mol
Exact Mass536.21
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CN(Cc3cnn(C)c3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2.2C2HF3O2/c1-14(2)20-5-6-21-13-16(12-20)11-19(4-7-22-16)10-15-8-17-18(3)9-15;2*3-2(4,5)1(6)7/h8-9,14H,4-7,10-13H2,1-3H3;2*(H,6,7)
InChIKeyQWXFVQBRHVZOHG-UHFFFAOYSA-N
XLogP2.00
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155825291) is 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCOCC2(CN(Cc3cnn(C)c3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QWXFVQBRHVZOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.2C2HF3O2/c1-14(2)20-5-6-21-13-16(12-20)11-19(4-7-22-16)10-15-8-17-18(3)9-15;2*3-2(4,5)1(6)7/h8-9,14H,4-7,10-13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).