1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O6 — CID 155855914

IUPAC1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC2(CC1)CC(COCC1CC1)N(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.2C2HF3O2/c1-17(25)23-9-6-21(7-10-23)11-20(15-26-14-18-4-5-18)24(16-21)13-19-3-2-8-22-12-19;2*3-2(4,5)1(6)7/h2-3,8,12,18,20H,4-7,9-11,13-16H2,1H3;2*(H,6,7)
InChIKeyOPHRPCLIQCTDKZ-UHFFFAOYSA-N
MW585.54 g/mol
LogP3.98
Rot. Bonds6

About 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855914) has the molecular formula C25H33F6N3O6 and a molecular weight of 585.54 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155855914
Molecular FormulaC25H33F6N3O6
Molecular Weight585.54 g/mol
Exact Mass585.23
IUPAC Name1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCC2(CC1)CC(COCC1CC1)N(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.2C2HF3O2/c1-17(25)23-9-6-21(7-10-23)11-20(15-26-14-18-4-5-18)24(16-21)13-19-3-2-8-22-12-19;2*3-2(4,5)1(6)7/h2-3,8,12,18,20H,4-7,9-11,13-16H2,1H3;2*(H,6,7)
InChIKeyOPHRPCLIQCTDKZ-UHFFFAOYSA-N
XLogP3.98
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclopropylmethoxymethyl)-8-propan-2-yl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131663585
1-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 171693432
3-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-N,N-dimethyl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 155850228
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131679665
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
4-(cyclopropylmethoxymethyl)-1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746859
[3-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 131681929
[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171692418
2-(cyclopropylmethoxymethyl)-1-methyl-8-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 133140531
4a-(cyclopropylmethoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845712
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023034
1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 171693011

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155855914) is 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCC2(CC1)CC(COCC1CC1)N(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OPHRPCLIQCTDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.2C2HF3O2/c1-17(25)23-9-6-21(7-10-23)11-20(15-26-14-18-4-5-18)24(16-21)13-19-3-2-8-22-12-19;2*3-2(4,5)1(6)7/h2-3,8,12,18,20H,4-7,9-11,13-16H2,1H3;2*(H,6,7).
What are the key properties of 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).