7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O5 — CID 155856228

IUPAC7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCC(CN4CCCCC4)CO3)C2)nc1
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-2-9-20(10-3-1)11-15-5-6-17(22-12-15)13-21(14-17)16-18-7-4-8-19-16;2*3-2(4,5)1(6)7/h4,7-8,15H,1-3,5-6,9-14H2;2*(H,6,7)
InChIKeyPZVUISPYSUSPOL-UHFFFAOYSA-N
MW530.47 g/mol
LogP3.21
Rot. Bonds3

About 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856228) has the molecular formula C21H28F6N4O5 and a molecular weight of 530.47 g/mol. Its IUPAC name is 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155856228
Molecular FormulaC21H28F6N4O5
Molecular Weight530.47 g/mol
Exact Mass530.20
IUPAC Name7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCC(CN4CCCCC4)CO3)C2)nc1
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-2-9-20(10-3-1)11-15-5-6-17(22-12-15)13-21(14-17)16-18-7-4-8-19-16;2*3-2(4,5)1(6)7/h4,7-8,15H,1-3,5-6,9-14H2;2*(H,6,7)
InChIKeyPZVUISPYSUSPOL-UHFFFAOYSA-N
XLogP3.21
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
2-(5-Fluoropyrimidin-2-yl)-7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 133140517
2-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886902
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
1-(Cyclopropylmethyl)-2-(methoxymethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155825144

Frequently Asked Questions

What is the IUPAC name of 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155856228) is 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCC(CN4CCCCC4)CO3)C2)nc1.
What is the InChIKey of 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PZVUISPYSUSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.2C2HF3O2/c1-2-9-20(10-3-1)11-15-5-6-17(22-12-15)13-21(14-17)16-18-7-4-8-19-16;2*3-2(4,5)1(6)7/h4,7-8,15H,1-3,5-6,9-14H2;2*(H,6,7).
What are the key properties of 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperidin-1-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).