N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 155847978

IUPACN-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CCC2(CN(c3ncccn3)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-3-19(4-2)10-14-6-7-16(21-11-14)12-20(13-16)15-17-8-5-9-18-15;2*3-2(4,5)1(6)7/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3;2*(H,6,7)
InChIKeyOMKLHLGFWOJCPN-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.07
Rot. Bonds5

About N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847978) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847978
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC NameN-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CCC2(CN(c3ncccn3)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-3-19(4-2)10-14-6-7-16(21-11-14)12-20(13-16)15-17-8-5-9-18-15;2*3-2(4,5)1(6)7/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3;2*(H,6,7)
InChIKeyOMKLHLGFWOJCPN-UHFFFAOYSA-N
XLogP3.07
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155847978) is N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CC1CCC2(CN(c3ncccn3)C2)OC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OMKLHLGFWOJCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-3-19(4-2)10-14-6-7-16(21-11-14)12-20(13-16)15-17-8-5-9-18-15;2*3-2(4,5)1(6)7/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).