8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H28F4N2O3 — CID 118742406

IUPAC8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CCN(Cc3ccc(F)cc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.C2HF3O2/c1-15(2)13-22-12-9-19(18(22)23)7-10-21(11-8-19)14-16-3-5-17(20)6-4-16;3-2(4,5)1(6)7/h3-6,15H,7-14H2,1-2H3;(H,6,7)
InChIKeyANIFRUCQKUFFIW-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.93
Rot. Bonds4

About 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742406) has the molecular formula C21H28F4N2O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742406
Molecular FormulaC21H28F4N2O3
Molecular Weight432.46 g/mol
Exact Mass432.20
IUPAC Name8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CCN(Cc3ccc(F)cc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.C2HF3O2/c1-15(2)13-22-12-9-19(18(22)23)7-10-21(11-8-19)14-16-3-5-17(20)6-4-16;3-2(4,5)1(6)7/h3-6,15H,7-14H2,1-2H3;(H,6,7)
InChIKeyANIFRUCQKUFFIW-UHFFFAOYSA-N
XLogP3.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742406) is 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(CCN(Cc3ccc(F)cc3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ANIFRUCQKUFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O.C2HF3O2/c1-15(2)13-22-12-9-19(18(22)23)7-10-21(11-8-19)14-16-3-5-17(20)6-4-16;3-2(4,5)1(6)7/h3-6,15H,7-14H2,1-2H3;(H,6,7).
What are the key properties of 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).