1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C19H24F4N2O4 — CID 118743487

IUPAC1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3ccc(F)cc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-14(21)20-8-2-7-17(13-20)12-19(9-10-22-17)11-15-3-5-16(18)6-4-15;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7)
InChIKeyPHNGYYRFTWKBAL-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.67
Rot. Bonds2

About 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743487) has the molecular formula C19H24F4N2O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743487
Molecular FormulaC19H24F4N2O4
Molecular Weight420.40 g/mol
Exact Mass420.17
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3ccc(F)cc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-14(21)20-8-2-7-17(13-20)12-19(9-10-22-17)11-15-3-5-16(18)6-4-15;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7)
InChIKeyPHNGYYRFTWKBAL-UHFFFAOYSA-N
XLogP2.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743487) is 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCCC2(CN(Cc3ccc(F)cc3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PHNGYYRFTWKBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2.C2HF3O2/c1-14(21)20-8-2-7-17(13-20)12-19(9-10-22-17)11-15-3-5-16(18)6-4-15;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).