N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C22H33F6N5O5 — CID 155857373

IUPACN,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC2)COCCN(CCN(C)C)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O.2C2HF3O2/c1-16-12-19-17(20-13-16)23-6-4-18(5-7-23)14-22(9-8-21(2)3)10-11-24-15-18;2*3-2(4,5)1(6)7/h12-13H,4-11,14-15H2,1-3H3;2*(H,6,7)
InChIKeyIRELXMWVURXFLG-UHFFFAOYSA-N
MW561.52 g/mol
LogP2.53
Rot. Bonds4

About N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857373) has the molecular formula C22H33F6N5O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857373
Molecular FormulaC22H33F6N5O5
Molecular Weight561.52 g/mol
Exact Mass561.24
IUPAC NameN,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC2)COCCN(CCN(C)C)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H31N5O.2C2HF3O2/c1-16-12-19-17(20-13-16)23-6-4-18(5-7-23)14-22(9-8-21(2)3)10-11-24-15-18;2*3-2(4,5)1(6)7/h12-13H,4-11,14-15H2,1-3H3;2*(H,6,7)
InChIKeyIRELXMWVURXFLG-UHFFFAOYSA-N
XLogP2.53
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide
CID 97399410
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97502549
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744494
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745727
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
Ethyl 2-[8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]acetate
CID 168150460
2-[8-[5-(Trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl acetate
CID 170168818
2-[3-[5-(Trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl acetate
CID 170169704

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155857373) is N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC3(CC2)COCCN(CCN(C)C)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IRELXMWVURXFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.2C2HF3O2/c1-16-12-19-17(20-13-16)23-6-4-18(5-7-23)14-22(9-8-21(2)3)10-11-24-15-18;2*3-2(4,5)1(6)7/h12-13H,4-11,14-15H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(5-methylpyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).