oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 118745075

IUPACoxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOC1)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-15(14-2-10-23-12-14)20-7-3-17(4-8-20)13-21(9-11-24-17)16-18-5-1-6-19-16;3-2(4,5)1(6)7/h1,5-6,14H,2-4,7-13H2;(H,6,7)
InChIKeyGCPDEXNESCUMGV-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.34
Rot. Bonds2

About oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid

oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745075) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118745075
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Nameoxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOC1)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-15(14-2-10-23-12-14)20-7-3-17(4-8-20)13-21(9-11-24-17)16-18-5-1-6-19-16;3-2(4,5)1(6)7/h1,5-6,14H,2-4,7-13H2;(H,6,7)
InChIKeyGCPDEXNESCUMGV-UHFFFAOYSA-N
XLogP1.34
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid (CID 118745075) is oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOC1)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GCPDEXNESCUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c22-15(14-2-10-23-12-14)20-7-3-17(4-8-20)13-21(9-11-24-17)16-18-5-1-6-19-16;3-2(4,5)1(6)7/h1,5-6,14H,2-4,7-13H2;(H,6,7).
What are the key properties of oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).