1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C23H24F4N2O3 — CID 118742351

IUPAC1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN2O.C2HF3O2/c22-19-8-6-18(7-9-19)15-24-13-11-21(24)10-12-23(16-21)20(25)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9H,10-16H2;(H,6,7)
InChIKeyOTRIOXCCHHKEEV-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.88
Rot. Bonds4

About 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742351) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID118742351
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN2O.C2HF3O2/c22-19-8-6-18(7-9-19)15-24-13-11-21(24)10-12-23(16-21)20(25)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9H,10-16H2;(H,6,7)
InChIKeyOTRIOXCCHHKEEV-UHFFFAOYSA-N
XLogP3.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 118742351) is 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OTRIOXCCHHKEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O.C2HF3O2/c22-19-8-6-18(7-9-19)15-24-13-11-21(24)10-12-23(16-21)20(25)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9H,10-16H2;(H,6,7).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).