9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H27F7N2O6 — CID 118745552

IUPAC9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C(=O)CCC12CCCN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.2C2HF3O2/c1-23-12-11-21-17(22)7-9-18(21)8-4-10-20(14-18)13-15-5-2-3-6-16(15)19;2*3-2(4,5)1(6)7/h2-3,5-6H,4,7-14H2,1H3;2*(H,6,7)
InChIKeyOTBCEYGFWJLCNB-UHFFFAOYSA-N
MW548.45 g/mol
LogP3.70
Rot. Bonds5

About 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745552) has the molecular formula C22H27F7N2O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745552
Molecular FormulaC22H27F7N2O6
Molecular Weight548.45 g/mol
Exact Mass548.18
IUPAC Name9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C(=O)CCC12CCCN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.2C2HF3O2/c1-23-12-11-21-17(22)7-9-18(21)8-4-10-20(14-18)13-15-5-2-3-6-16(15)19;2*3-2(4,5)1(6)7/h2-3,5-6H,4,7-14H2,1H3;2*(H,6,7)
InChIKeyOTBCEYGFWJLCNB-UHFFFAOYSA-N
XLogP3.70
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-Difluorobenzyl)-8-(2-propoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72915343
(5S,10S)-10-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,9-diazaspiro[4.5]decan-2-one
CID 97375555
(5S,10S)-10-ethyl-9-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375576
Methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
CID 118744547
9-[(2-Fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118745553
N-(3,4-difluorobenzyl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}propanamide
CID 45252018
1-(Cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742285
1-Ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742293
8-(2-Hydroxyethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742348
8-[(4-Fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742406
1-Ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742436
2-[2-(Dimethylamino)ethyl]-8-(3-fluorobenzoyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742450

Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745552) is 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is COCCN1C(=O)CCC12CCCN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OTBCEYGFWJLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2.2C2HF3O2/c1-23-12-11-21-17(22)7-9-18(21)8-4-10-20(14-18)13-15-5-2-3-6-16(15)19;2*3-2(4,5)1(6)7/h2-3,5-6H,4,7-14H2,1H3;2*(H,6,7).
What are the key properties of 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).