3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5 — CID 118745671

IUPAC3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(COCCN(Cc3cccc(C#N)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O.2C2HF3O2/c1-19-6-5-17(12-19)13-20(7-8-21-14-17)11-16-4-2-3-15(9-16)10-18;2*3-2(4,5)1(6)7/h2-4,9H,5-8,11-14H2,1H3;2*(H,6,7)
InChIKeyHLIOAPUJUDFNER-UHFFFAOYSA-N
MW513.44 g/mol
LogP2.98
Rot. Bonds2

About 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745671) has the molecular formula C21H25F6N3O5 and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745671
Molecular FormulaC21H25F6N3O5
Molecular Weight513.44 g/mol
Exact Mass513.17
IUPAC Name3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(COCCN(Cc3cccc(C#N)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O.2C2HF3O2/c1-19-6-5-17(12-19)13-20(7-8-21-14-17)11-16-4-2-3-15(9-16)10-18;2*3-2(4,5)1(6)7/h2-4,9H,5-8,11-14H2,1H3;2*(H,6,7)
InChIKeyHLIOAPUJUDFNER-UHFFFAOYSA-N
XLogP2.98
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile
CID 118745672
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746845
3-[[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118746863
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
10-[(4-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155831412
3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155831428
3-[[(5aR,9aS)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 155835492
(5aS,8aS)-7-benzyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836312
3-[[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155836476
3-[[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155841684
2-(2-Methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155842456

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 118745671) is 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(COCCN(Cc3cccc(C#N)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HLIOAPUJUDFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.2C2HF3O2/c1-19-6-5-17(12-19)13-20(7-8-21-14-17)11-16-4-2-3-15(9-16)10-18;2*3-2(4,5)1(6)7/h2-4,9H,5-8,11-14H2,1H3;2*(H,6,7).
What are the key properties of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 513.44 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).