furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H27F3N2O4 — CID 155838373

IUPACfuran-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CCCN(C(=O)c3ccoc3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-14(2)18-9-6-17(7-10-18)5-3-8-19(13-17)16(20)15-4-11-21-12-15;3-2(4,5)1(6)7/h4,11-12,14H,3,5-10,13H2,1-2H3;(H,6,7)
InChIKeyKJCKRBYXEONNCU-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.64
Rot. Bonds2

About furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155838373) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namefuran-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155838373
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Namefuran-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CCCN(C(=O)c3ccoc3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.C2HF3O2/c1-14(2)18-9-6-17(7-10-18)5-3-8-19(13-17)16(20)15-4-11-21-12-15;3-2(4,5)1(6)7/h4,11-12,14H,3,5-10,13H2,1-2H3;(H,6,7)
InChIKeyKJCKRBYXEONNCU-UHFFFAOYSA-N
XLogP3.64
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(furan-3-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]ethanone
CID 97472729
furan-3-yl-[11-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155855736
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
furan-3-yl-(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837244
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841898
1-(furan-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134146
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(furan-3-yl)methanone
CID 45171495
(2-fluorophenyl)-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155851704
1H-indol-2-yl-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155855375
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489
furan-3-yl-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 84592483
furan-3-yl-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 26402063

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155838373) is furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CCCN(C(=O)c3ccoc3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KJCKRBYXEONNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C2HF3O2/c1-14(2)18-9-6-17(7-10-18)5-3-8-19(13-17)16(20)15-4-11-21-12-15;3-2(4,5)1(6)7/h4,11-12,14H,3,5-10,13H2,1-2H3;(H,6,7).
What are the key properties of furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-(9-propan-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).