3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O5 — CID 118746863

IUPAC3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3cccc(C#N)c3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.2C2HF3O2/c1-17(2)24-16-21(12-20(24)15-25-3)7-9-23(10-8-21)14-19-6-4-5-18(11-19)13-22;2*3-2(4,5)1(6)7/h4-6,11,17,20H,7-10,12,14-16H2,1-3H3;2*(H,6,7)
InChIKeyFQCJFMJVHGKVSM-UHFFFAOYSA-N
MW569.54 g/mol
LogP4.54
Rot. Bonds5

About 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746863) has the molecular formula C25H33F6N3O5 and a molecular weight of 569.54 g/mol. Its IUPAC name is 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746863
Molecular FormulaC25H33F6N3O5
Molecular Weight569.54 g/mol
Exact Mass569.23
IUPAC Name3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(Cc3cccc(C#N)c3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O.2C2HF3O2/c1-17(2)24-16-21(12-20(24)15-25-3)7-9-23(10-8-21)14-19-6-4-5-18(11-19)13-22;2*3-2(4,5)1(6)7/h4-6,11,17,20H,7-10,12,14-16H2,1-3H3;2*(H,6,7)
InChIKeyFQCJFMJVHGKVSM-UHFFFAOYSA-N
XLogP4.54
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 118746864
3-[(3-Ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118742392
3-[(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118743842
3-[(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118745671
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-[[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 124051144
3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022662
3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022664
3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155826232
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-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155831480
8-Benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834167

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(Cc3cccc(C#N)c3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FQCJFMJVHGKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.2C2HF3O2/c1-17(2)24-16-21(12-20(24)15-25-3)7-9-23(10-8-21)14-19-6-4-5-18(11-19)13-22;2*3-2(4,5)1(6)7/h4-6,11,17,20H,7-10,12,14-16H2,1-3H3;2*(H,6,7).
What are the key properties of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?
3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).