8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H27F3N4O3 — CID 118745293

IUPAC8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-6-18-16(19-7-1)21-10-5-17(14-21)3-8-20(9-4-17)12-15-2-11-22-13-15;3-2(4,5)1(6)7/h1,6-7,15H,2-5,8-14H2;(H,6,7)
InChIKeyMKGNPPCNGDQAHZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.44
Rot. Bonds3

About 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118745293) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118745293
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-6-18-16(19-7-1)21-10-5-17(14-21)3-8-20(9-4-17)12-15-2-11-22-13-15;3-2(4,5)1(6)7/h1,6-7,15H,2-5,8-14H2;(H,6,7)
InChIKeyMKGNPPCNGDQAHZ-UHFFFAOYSA-N
XLogP2.44
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118745293) is 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)C2)nc1.
What is the InChIKey of 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is MKGNPPCNGDQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.C2HF3O2/c1-6-18-16(19-7-1)21-10-5-17(14-21)3-8-20(9-4-17)12-15-2-11-22-13-15;3-2(4,5)1(6)7/h1,6-7,15H,2-5,8-14H2;(H,6,7).
What are the key properties of 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).