[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C22H28F4N2O4 — CID 155823975

IUPAC[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CN(Cc2ccc(F)cc2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c21-17-5-3-16(4-6-17)13-22-14-18(19(24)23-9-1-2-10-23)20(15-22)7-11-25-12-8-20;3-2(4,5)1(6)7/h3-6,18H,1-2,7-15H2;(H,6,7)
InChIKeyXWJXDEDRESURIY-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.31
Rot. Bonds3

About [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823975) has the molecular formula C22H28F4N2O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155823975
Molecular FormulaC22H28F4N2O4
Molecular Weight460.47 g/mol
Exact Mass460.20
IUPAC Name[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CN(Cc2ccc(F)cc2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c21-17-5-3-16(4-6-17)13-22-14-18(19(24)23-9-1-2-10-23)20(15-22)7-11-25-12-8-20;3-2(4,5)1(6)7/h3-6,18H,1-2,7-15H2;(H,6,7)
InChIKeyXWJXDEDRESURIY-UHFFFAOYSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507820
N-benzyl-N,2-dimethyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 87054496
Methyl 5-[7-(3,4-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate
CID 45199324
2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743863
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021421
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127021423
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022083
(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022085
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022722
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022750
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022751
[(3aS,4R,7aS)-6-[(4-fluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022768

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155823975) is [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(C1CN(Cc2ccc(F)cc2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XWJXDEDRESURIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2.C2HF3O2/c21-17-5-3-16(4-6-17)13-22-14-18(19(24)23-9-1-2-10-23)20(15-22)7-11-25-12-8-20;3-2(4,5)1(6)7/h3-6,18H,1-2,7-15H2;(H,6,7).
What are the key properties of [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).