1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155834027

IUPAC1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-2-14(21)19-8-3-5-16(11-19)12-20(9-10-22-13-16)15-17-6-4-7-18-15;3-2(4,5)1(6)7/h4,6-7H,2-3,5,8-13H2,1H3;(H,6,7)
InChIKeyIMXAMQYIINNBMA-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.97
Rot. Bonds2

About 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155834027) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155834027
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-2-14(21)19-8-3-5-16(11-19)12-20(9-10-22-13-16)15-17-6-4-7-18-15;3-2(4,5)1(6)7/h4,6-7H,2-3,5,8-13H2,1H3;(H,6,7)
InChIKeyIMXAMQYIINNBMA-UHFFFAOYSA-N
XLogP1.97
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155834027) is 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IMXAMQYIINNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-2-14(21)19-8-3-5-16(11-19)12-20(9-10-22-13-16)15-17-6-4-7-18-15;3-2(4,5)1(6)7/h4,6-7H,2-3,5,8-13H2,1H3;(H,6,7).
What are the key properties of 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).