8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 155855948

IUPAC8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC3(CC(OCC4CCCC4)CCO3)C2)nc1
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-2-5-14(4-1)11-21-15-6-9-22-17(10-15)12-20(13-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,14-15H,1-2,4-6,9-13H2;(H,6,7)
InChIKeyNUQMXXHQAHIPEY-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.05
Rot. Bonds4

About 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155855948) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155855948
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC3(CC(OCC4CCCC4)CCO3)C2)nc1
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-2-5-14(4-1)11-21-15-6-9-22-17(10-15)12-20(13-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,14-15H,1-2,4-6,9-13H2;(H,6,7)
InChIKeyNUQMXXHQAHIPEY-UHFFFAOYSA-N
XLogP3.05
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
(3,3-difluorocyclobutyl)-[(8R)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124244496
(3,3-difluorocyclobutyl)-[(8S)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124244497
(3,3-Difluorocyclobutyl)-(8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131655808
9-(Cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823507
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155826709
(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155827371
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155827922
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829038
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155855948) is 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CC3(CC(OCC4CCCC4)CCO3)C2)nc1.
What is the InChIKey of 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is NUQMXXHQAHIPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-2-5-14(4-1)11-21-15-6-9-22-17(10-15)12-20(13-17)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,14-15H,1-2,4-6,9-13H2;(H,6,7).
What are the key properties of 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).